Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 0:17 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 123 53 15 5576 1581 257 Max 124 54 16 5579 1611 261 Sum 4431 1931 575 200793 57231 9351 bravais-lattice index = 14 lattice parameter (alat) = 10.7133 a.u. unit-cell volume = 934.6069 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 66.00 number of Kohn-Sham states= 80 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)= 10.713314 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.274080 celldm(5)= -0.274080 celldm(6)= -0.451839 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.451839 0.892099 0.000000 ) a(3) = ( -0.274080 -0.446050 0.852009 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.506490 0.586848 ) b(2) = ( 0.000000 1.120951 0.586848 ) b(3) = ( 0.000000 0.000000 1.173696 ) 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 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 PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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) Pd 18.00 106.42000 Pd( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 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 0.2347392), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4694785), wk = 0.0160000 k( 4) = ( 0.0000000 0.2241903 0.1173696), wk = 0.0320000 k( 5) = ( 0.0000000 0.2241903 0.3521089), wk = 0.0320000 k( 6) = ( 0.0000000 0.2241903 0.5868481), wk = 0.0160000 k( 7) = ( 0.0000000 0.4483806 0.2347392), wk = 0.0320000 k( 8) = ( 0.0000000 0.4483806 0.4694785), wk = 0.0320000 k( 9) = ( 0.0000000 0.4483806 0.0000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.1012980 0.1173696), wk = 0.0320000 k( 11) = ( 0.2000000 0.1012980 0.3521089), wk = 0.0320000 k( 12) = ( 0.2000000 0.1012980 0.5868481), wk = 0.0160000 k( 13) = ( 0.2000000 0.3254883 0.2347392), wk = 0.0320000 k( 14) = ( 0.2000000 0.3254883 0.4694785), wk = 0.0320000 k( 15) = ( 0.2000000 0.3254883 0.0000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.5496786 0.3521089), wk = 0.0320000 k( 17) = ( 0.2000000 0.5496786 0.5868481), wk = 0.0160000 k( 18) = ( 0.2000000 0.5496786 -0.1173696), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3470826 -0.1173696), wk = 0.0320000 k( 20) = ( 0.2000000 -0.3470826 0.3521089), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3470826 -0.5868481), wk = 0.0160000 k( 22) = ( 0.2000000 -0.1228923 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1228923 0.2347392), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1228923 0.4694785), wk = 0.0320000 k( 25) = ( 0.4000000 0.2025960 0.2347392), wk = 0.0320000 k( 26) = ( 0.4000000 0.2025960 0.4694785), wk = 0.0320000 k( 27) = ( 0.4000000 0.2025960 0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.4267863 0.3521089), wk = 0.0320000 k( 29) = ( 0.4000000 0.4267863 0.5868481), wk = 0.0160000 k( 30) = ( 0.4000000 0.4267863 -0.1173696), wk = 0.0320000 k( 31) = ( 0.4000000 0.6509766 0.4694785), wk = 0.0320000 k( 32) = ( 0.4000000 0.6509766 0.9389570), wk = 0.0320000 k( 33) = ( 0.4000000 0.6509766 0.0000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.2457846 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2457846 0.2347392), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2457846 0.4694785), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0215943 0.1173696), wk = 0.0320000 k( 38) = ( 0.4000000 -0.0215943 0.3521089), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0215943 0.5868481), wk = 0.0160000 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 = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0320000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0320000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0320000 k( 20) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 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 = 0.0320000 k( 26) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0320000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 30) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0320000 k( 32) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 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 = 0.0320000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 Dense grid: 200793 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 57231 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.52 Mb ( 424, 80) NL pseudopotentials 0.77 Mb ( 212, 239) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.04 Mb ( 5577) G-vector shells 0.02 Mb ( 2533) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.07 Mb ( 424, 320) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.58 Mb ( 239, 2, 80) Arrays for rho mixing 2.34 Mb ( 19200, 8) Initial potential from superposition of free atoms starting charge 65.98156, renormalised to 66.00000 Starting wfc are 82 randomized atomic wfcs total cpu time spent up to now is 7.2 secs per-process dynamical memory: 75.0 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 = 8.05E-04, avg # of iterations = 1.5 total cpu time spent up to now is 31.8 secs total energy = -637.99220546 Ry Harris-Foulkes estimate = -638.40082724 Ry estimated scf accuracy < 0.53214877 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-04, avg # of iterations = 4.8 total cpu time spent up to now is 48.3 secs total energy = -637.33107029 Ry Harris-Foulkes estimate = -638.99578227 Ry estimated scf accuracy < 6.30560827 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-04, avg # of iterations = 3.1 total cpu time spent up to now is 62.7 secs total energy = -638.28031263 Ry Harris-Foulkes estimate = -638.30502823 Ry estimated scf accuracy < 0.09849700 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-04, avg # of iterations = 2.0 total cpu time spent up to now is 73.3 secs total energy = -638.28606398 Ry Harris-Foulkes estimate = -638.29017205 Ry estimated scf accuracy < 0.01355856 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-05, avg # of iterations = 3.3 total cpu time spent up to now is 84.9 secs total energy = -638.28781116 Ry Harris-Foulkes estimate = -638.28790202 Ry estimated scf accuracy < 0.00028806 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-07, avg # of iterations = 4.9 total cpu time spent up to now is 100.7 secs total energy = -638.28792507 Ry Harris-Foulkes estimate = -638.28792907 Ry estimated scf accuracy < 0.00001008 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 2.2 total cpu time spent up to now is 113.6 secs total energy = -638.28792698 Ry Harris-Foulkes estimate = -638.28792741 Ry estimated scf accuracy < 0.00000145 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-09, avg # of iterations = 2.9 total cpu time spent up to now is 125.1 secs total energy = -638.28792721 Ry Harris-Foulkes estimate = -638.28792721 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.80E-11, avg # of iterations = 3.4 total cpu time spent up to now is 138.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7141 PWs) bands (ev): -73.5248 -73.5248 -73.5181 -73.5181 -42.3632 -42.3632 -42.3417 -42.3417 -37.9209 -37.9209 -37.8961 -37.8961 -37.8848 -37.8848 -37.8492 -37.8492 -16.2814 -16.2814 -3.1878 -3.1878 -3.0097 -3.0097 -1.1098 -1.1098 -0.9998 -0.9998 0.3706 0.3706 0.3937 0.3937 3.2881 3.2881 3.8963 3.8963 5.0219 5.0219 6.5025 6.5025 6.7154 6.7154 6.8172 6.8172 7.2438 7.2438 7.5066 7.5066 7.5512 7.5512 7.9314 7.9314 8.4279 8.4279 8.5733 8.5733 9.1462 9.1462 9.1608 9.1608 9.2555 9.2555 9.3060 9.3060 9.3238 9.3238 10.0959 10.0959 11.0941 11.0941 13.4043 13.4043 14.6024 14.6024 14.6304 14.6304 14.6523 14.6523 15.2820 15.2820 15.3296 15.3296 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 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 0.2347 ( 7144 PWs) bands (ev): -73.5248 -73.5248 -73.5181 -73.5181 -42.3632 -42.3632 -42.3416 -42.3416 -37.9209 -37.9209 -37.8961 -37.8961 -37.8848 -37.8848 -37.8492 -37.8492 -16.2806 -16.2806 -3.1763 -3.1763 -2.9718 -2.9718 -1.1450 -1.1450 -1.0427 -1.0427 0.2416 0.2416 0.3949 0.3949 3.2362 3.2362 4.2463 4.2463 5.2104 5.2104 6.4390 6.4390 6.5750 6.5750 6.8936 6.8936 7.0335 7.0335 7.3282 7.3282 7.6819 7.6819 8.0621 8.0621 8.2260 8.2260 8.4124 8.4124 8.7233 8.7233 8.9955 8.9955 9.1553 9.1553 9.7724 9.7724 9.8362 9.8362 10.5810 10.5810 11.2776 11.2776 13.3137 13.3137 13.4364 13.4364 15.0065 15.0065 15.0666 15.0666 15.3886 15.3886 15.4587 15.4587 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 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 0.4695 ( 7170 PWs) bands (ev): -73.5248 -73.5248 -73.5181 -73.5181 -42.3632 -42.3632 -42.3417 -42.3417 -37.9209 -37.9209 -37.8962 -37.8962 -37.8848 -37.8848 -37.8492 -37.8492 -16.2792 -16.2792 -3.0939 -3.0939 -2.9586 -2.9586 -1.3528 -1.3528 -1.0743 -1.0743 0.2147 0.2147 0.4140 0.4140 3.1554 3.1554 4.8616 4.8616 5.4132 5.4132 5.8782 5.8782 6.5859 6.5859 6.7578 6.7578 7.0363 7.0363 7.1879 7.1879 7.6459 7.6459 8.0554 8.0554 8.3300 8.3300 8.3865 8.3865 8.4812 8.4812 9.0282 9.0282 9.1727 9.1727 9.7741 9.7741 10.3008 10.3008 11.4757 11.4757 12.0007 12.0007 13.1125 13.1125 13.3143 13.3143 14.2804 14.2804 14.6546 14.6546 15.4408 15.4408 15.4832 15.4832 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 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 0.2242 0.1174 ( 7136 PWs) bands (ev): -73.5241 -73.5241 -73.5188 -73.5188 -42.3611 -42.3611 -42.3437 -42.3437 -37.9142 -37.9142 -37.8950 -37.8950 -37.8859 -37.8859 -37.8561 -37.8561 -16.2800 -16.2800 -3.4559 -3.4559 -2.7658 -2.7658 -1.0176 -1.0176 -0.9235 -0.9235 0.2495 0.2495 0.3271 0.3271 3.1512 3.1512 4.2406 4.2406 5.2234 5.2234 6.2612 6.2612 6.6586 6.6586 6.7691 6.7691 7.1568 7.1568 7.4479 7.4479 7.6573 7.6573 7.7753 7.7753 8.2768 8.2768 8.4607 8.4607 8.6675 8.6675 8.8312 8.8312 9.2907 9.2907 9.6218 9.6218 10.2282 10.2282 10.3112 10.3112 11.6373 11.6373 13.3213 13.3213 13.8393 13.8393 14.3382 14.3382 15.5225 15.5225 15.5499 15.5499 15.6649 15.6649 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 0.4246 0.4246 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 0.2242 0.3521 ( 7161 PWs) bands (ev): -73.5241 -73.5241 -73.5188 -73.5188 -42.3611 -42.3611 -42.3437 -42.3437 -37.9142 -37.9142 -37.8951 -37.8951 -37.8859 -37.8859 -37.8561 -37.8561 -16.2789 -16.2789 -3.4148 -3.4148 -2.7447 -2.7447 -1.1416 -1.1416 -0.9296 -0.9296 0.1548 0.1548 0.3191 0.3191 3.0833 3.0833 4.7348 4.7348 5.4548 5.4548 6.2502 6.2502 6.3963 6.3963 6.7750 6.7750 6.9738 6.9738 7.3096 7.3096 7.6724 7.6724 7.8895 7.8895 8.1439 8.1439 8.3245 8.3245 8.5565 8.5565 8.8264 8.8264 9.1592 9.1592 10.0078 10.0078 10.3255 10.3255 11.0361 11.0361 11.9729 11.9729 12.9457 12.9457 13.1493 13.1493 14.8105 14.8105 15.3035 15.3035 15.3640 15.3640 15.6816 15.6817 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 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 0.2242 0.5868 ( 7148 PWs) bands (ev): -73.5241 -73.5241 -73.5188 -73.5188 -42.3611 -42.3611 -42.3437 -42.3437 -37.9142 -37.9142 -37.8951 -37.8951 -37.8859 -37.8859 -37.8561 -37.8561 -16.2782 -16.2782 -3.3747 -3.3747 -2.7418 -2.7418 -1.2713 -1.2713 -0.9387 -0.9387 0.2029 0.2029 0.3063 0.3063 3.0516 3.0516 5.0727 5.0727 5.6825 5.6825 5.7272 5.7272 6.4009 6.4009 6.8675 6.8675 6.9439 6.9439 7.2124 7.2124 7.5906 7.5906 7.7304 7.7304 8.2949 8.2949 8.3498 8.3498 8.5965 8.5965 8.9366 8.9366 9.1848 9.1848 9.9046 9.9046 10.6987 10.6987 11.1529 11.1529 12.2955 12.2955 13.0337 13.0337 13.4431 13.4431 14.0605 14.0605 14.8031 14.8031 14.8339 14.8339 15.5576 15.5576 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 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 0.4484 0.2347 ( 7144 PWs) bands (ev): -73.5225 -73.5225 -73.5204 -73.5204 -42.3557 -42.3557 -42.3490 -42.3490 -37.8964 -37.8964 -37.8922 -37.8922 -37.8887 -37.8887 -37.8742 -37.8742 -16.2777 -16.2777 -3.6524 -3.6524 -2.6136 -2.6136 -1.0181 -1.0181 -0.6031 -0.6031 0.0322 0.0322 0.2382 0.2382 2.9371 2.9371 4.8999 4.8999 5.6415 5.6415 5.8658 5.8658 6.4849 6.4849 6.6496 6.6496 6.9519 6.9519 7.3326 7.3326 7.4148 7.4148 7.9791 7.9791 8.0312 8.0312 8.2823 8.2823 8.5360 8.5360 8.5884 8.5884 9.6820 9.6820 9.7435 9.7435 10.8989 10.8989 11.2566 11.2566 11.8657 11.8657 12.9475 12.9475 13.2569 13.2569 14.3886 14.3886 14.8211 14.8211 15.2649 15.2649 15.4853 15.4853 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 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 0.4484 0.4695 ( 7158 PWs) bands (ev): -73.5225 -73.5225 -73.5204 -73.5204 -42.3557 -42.3557 -42.3490 -42.3490 -37.8964 -37.8964 -37.8922 -37.8922 -37.8887 -37.8887 -37.8742 -37.8742 -16.2773 -16.2773 -3.6308 -3.6308 -2.6152 -2.6152 -1.0861 -1.0861 -0.6214 -0.6214 0.0840 0.0840 0.2059 0.2059 2.9230 2.9230 5.0734 5.0734 5.6695 5.6695 5.9708 5.9708 6.2769 6.2769 6.6227 6.6227 6.9864 6.9864 7.2713 7.2713 7.4604 7.4604 7.8857 7.8857 8.1102 8.1102 8.2014 8.2014 8.3663 8.3663 8.7405 8.7405 9.7321 9.7321 10.1435 10.1435 10.6585 10.6585 11.2296 11.2296 12.0542 12.0542 12.8598 12.8598 13.1909 13.1909 14.4512 14.4512 14.7664 14.7664 15.0775 15.0775 15.5836 15.5836 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 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 0.4484 0.0000 ( 7148 PWs) bands (ev): -73.5225 -73.5225 -73.5204 -73.5204 -42.3557 -42.3557 -42.3490 -42.3490 -37.8964 -37.8964 -37.8921 -37.8921 -37.8888 -37.8888 -37.8742 -37.8742 -16.2780 -16.2780 -3.6579 -3.6579 -2.6219 -2.6219 -1.0182 -1.0182 -0.6176 -0.6176 0.1370 0.1370 0.2227 0.2227 2.9630 2.9630 4.6971 4.6971 5.5018 5.5018 5.8683 5.8683 6.5536 6.5536 6.7198 6.7198 7.1010 7.1010 7.2143 7.2143 7.5056 7.5056 7.9339 7.9339 8.1348 8.1348 8.1806 8.1806 8.3562 8.3562 8.9561 8.9561 9.4627 9.4627 10.2321 10.2321 10.2974 10.2974 10.8956 10.8956 12.5622 12.5622 12.8356 12.8356 13.4327 13.4327 14.5971 14.5971 14.8062 14.8062 15.3494 15.3494 15.4027 15.4027 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 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 0.1013 0.1174 ( 7136 PWs) bands (ev): -73.5241 -73.5241 -73.5188 -73.5188 -42.3611 -42.3611 -42.3437 -42.3437 -37.9142 -37.9142 -37.8950 -37.8950 -37.8859 -37.8859 -37.8561 -37.8561 -16.2800 -16.2800 -3.4559 -3.4559 -2.7658 -2.7658 -1.0176 -1.0176 -0.9235 -0.9235 0.2495 0.2495 0.3271 0.3271 3.1512 3.1512 4.2406 4.2406 5.2234 5.2234 6.2612 6.2612 6.6586 6.6586 6.7691 6.7691 7.1568 7.1568 7.4479 7.4479 7.6573 7.6573 7.7753 7.7753 8.2768 8.2768 8.4607 8.4607 8.6675 8.6675 8.8312 8.8312 9.2907 9.2907 9.6218 9.6218 10.2282 10.2282 10.3112 10.3112 11.6373 11.6373 13.3213 13.3213 13.8393 13.8393 14.3382 14.3382 15.5225 15.5225 15.5499 15.5499 15.6649 15.6649 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 0.4245 0.4245 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 0.1013 0.3521 ( 7161 PWs) bands (ev): -73.5241 -73.5241 -73.5188 -73.5188 -42.3611 -42.3611 -42.3437 -42.3437 -37.9142 -37.9142 -37.8951 -37.8951 -37.8859 -37.8859 -37.8561 -37.8561 -16.2789 -16.2789 -3.4148 -3.4148 -2.7447 -2.7447 -1.1416 -1.1416 -0.9296 -0.9296 0.1548 0.1548 0.3191 0.3191 3.0833 3.0833 4.7348 4.7348 5.4548 5.4548 6.2502 6.2502 6.3963 6.3963 6.7750 6.7750 6.9738 6.9738 7.3096 7.3096 7.6724 7.6724 7.8895 7.8895 8.1439 8.1439 8.3245 8.3245 8.5565 8.5565 8.8264 8.8264 9.1592 9.1592 10.0078 10.0078 10.3255 10.3255 11.0361 11.0361 11.9729 11.9729 12.9457 12.9457 13.1493 13.1493 14.8105 14.8105 15.3035 15.3035 15.3640 15.3640 15.6816 15.6817 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 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 0.1013 0.5868 ( 7148 PWs) bands (ev): -73.5241 -73.5241 -73.5188 -73.5188 -42.3611 -42.3611 -42.3437 -42.3437 -37.9142 -37.9142 -37.8951 -37.8951 -37.8859 -37.8859 -37.8561 -37.8561 -16.2782 -16.2782 -3.3747 -3.3747 -2.7418 -2.7418 -1.2713 -1.2713 -0.9387 -0.9387 0.2029 0.2029 0.3063 0.3063 3.0516 3.0516 5.0727 5.0727 5.6825 5.6825 5.7272 5.7272 6.4009 6.4009 6.8675 6.8675 6.9439 6.9439 7.2124 7.2124 7.5906 7.5906 7.7304 7.7304 8.2949 8.2949 8.3498 8.3498 8.5965 8.5965 8.9366 8.9366 9.1848 9.1848 9.9046 9.9046 10.6987 10.6987 11.1529 11.1529 12.2955 12.2955 13.0337 13.0337 13.4431 13.4431 14.0605 14.0605 14.8031 14.8031 14.8339 14.8339 15.5576 15.5576 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 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 0.3255 0.2347 ( 7148 PWs) bands (ev): -73.5225 -73.5225 -73.5204 -73.5204 -42.3557 -42.3557 -42.3490 -42.3490 -37.8964 -37.8964 -37.8921 -37.8921 -37.8888 -37.8888 -37.8742 -37.8742 -16.2780 -16.2780 -3.6579 -3.6579 -2.6219 -2.6219 -1.0182 -1.0182 -0.6176 -0.6176 0.1370 0.1370 0.2227 0.2227 2.9630 2.9630 4.6971 4.6971 5.5018 5.5018 5.8683 5.8683 6.5536 6.5536 6.7198 6.7198 7.1010 7.1010 7.2143 7.2143 7.5056 7.5056 7.9339 7.9339 8.1348 8.1348 8.1806 8.1806 8.3562 8.3562 8.9561 8.9561 9.4627 9.4627 10.2321 10.2321 10.2974 10.2974 10.8956 10.8956 12.5622 12.5622 12.8356 12.8356 13.4327 13.4327 14.5971 14.5971 14.8062 14.8062 15.3494 15.3494 15.4027 15.4027 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 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 0.3255 0.4695 ( 7142 PWs) bands (ev): -73.5225 -73.5225 -73.5204 -73.5204 -42.3557 -42.3557 -42.3490 -42.3490 -37.8964 -37.8964 -37.8922 -37.8922 -37.8887 -37.8887 -37.8742 -37.8742 -16.2774 -16.2774 -3.6182 -3.6182 -2.6214 -2.6214 -1.1169 -1.1169 -0.6434 -0.6434 0.1049 0.1049 0.1666 0.1666 3.1399 3.1399 5.1046 5.1046 5.5073 5.5073 6.1798 6.1798 6.2684 6.2684 6.6786 6.6786 7.0160 7.0160 7.0593 7.0593 7.4860 7.4860 7.8237 7.8237 8.1041 8.1041 8.2325 8.2325 8.3891 8.3891 8.7152 8.7152 9.5341 9.5341 10.0272 10.0272 10.3635 10.3635 11.6627 11.6627 11.7243 11.7243 12.8195 12.8195 13.4044 13.4044 14.1561 14.1561 14.7207 14.7207 15.1680 15.1680 15.5263 15.5263 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 0.1023 0.1023 0.0012 0.0012 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 0.3255 0.0000 ( 7134 PWs) bands (ev): -73.5224 -73.5224 -73.5205 -73.5205 -42.3557 -42.3557 -42.3490 -42.3490 -37.8964 -37.8964 -37.8921 -37.8921 -37.8888 -37.8888 -37.8742 -37.8742 -16.2783 -16.2783 -3.6737 -3.6737 -2.6308 -2.6308 -1.0010 -1.0010 -0.6290 -0.6290 0.2671 0.2671 0.2703 0.2703 2.8455 2.8455 4.4193 4.4193 5.4023 5.4023 5.7458 5.7458 6.7054 6.7054 6.7241 6.7241 7.2907 7.2907 7.3008 7.3008 7.3937 7.3937 7.8200 7.8200 8.1616 8.1616 8.2372 8.2372 8.9491 8.9491 9.0739 9.0739 9.1421 9.1421 9.4819 9.4819 10.9608 10.9608 11.0189 11.0189 12.1048 12.1048 13.8952 13.8952 13.9062 13.9062 14.3705 14.3705 14.8145 14.8145 14.8435 14.8435 15.2804 15.2805 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 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 0.5497 0.3521 ( 7158 PWs) bands (ev): -73.5225 -73.5225 -73.5204 -73.5204 -42.3557 -42.3557 -42.3490 -42.3490 -37.8964 -37.8964 -37.8922 -37.8922 -37.8887 -37.8887 -37.8742 -37.8742 -16.2773 -16.2773 -3.6308 -3.6308 -2.6152 -2.6152 -1.0861 -1.0861 -0.6214 -0.6214 0.0840 0.0840 0.2059 0.2059 2.9230 2.9230 5.0734 5.0734 5.6695 5.6695 5.9708 5.9708 6.2769 6.2769 6.6227 6.6227 6.9864 6.9864 7.2713 7.2713 7.4604 7.4604 7.8857 7.8857 8.1102 8.1102 8.2014 8.2014 8.3663 8.3663 8.7405 8.7405 9.7321 9.7321 10.1435 10.1435 10.6585 10.6585 11.2296 11.2296 12.0542 12.0542 12.8598 12.8598 13.1909 13.1909 14.4512 14.4512 14.7664 14.7664 15.0775 15.0775 15.5836 15.5836 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 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 0.5497 0.5868 ( 7142 PWs) bands (ev): -73.5225 -73.5225 -73.5204 -73.5204 -42.3557 -42.3557 -42.3490 -42.3490 -37.8964 -37.8964 -37.8922 -37.8922 -37.8887 -37.8887 -37.8742 -37.8742 -16.2774 -16.2774 -3.6182 -3.6182 -2.6214 -2.6214 -1.1169 -1.1169 -0.6434 -0.6434 0.1049 0.1049 0.1666 0.1666 3.1399 3.1399 5.1046 5.1046 5.5073 5.5073 6.1798 6.1798 6.2684 6.2684 6.6786 6.6786 7.0160 7.0160 7.0593 7.0593 7.4860 7.4860 7.8237 7.8237 8.1041 8.1041 8.2325 8.2325 8.3891 8.3891 8.7152 8.7152 9.5341 9.5341 10.0272 10.0272 10.3635 10.3635 11.6627 11.6627 11.7243 11.7243 12.8195 12.8195 13.4044 13.4044 14.1561 14.1561 14.7207 14.7207 15.1680 15.1680 15.5263 15.5263 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 0.1023 0.1023 0.0012 0.0012 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 0.5497-0.1174 ( 7172 PWs) bands (ev): -73.5225 -73.5225 -73.5204 -73.5204 -42.3557 -42.3557 -42.3490 -42.3490 -37.8964 -37.8964 -37.8922 -37.8922 -37.8887 -37.8887 -37.8742 -37.8742 -16.2771 -16.2771 -3.6392 -3.6392 -2.6187 -2.6187 -1.0899 -1.0899 -0.6300 -0.6300 0.2028 0.2028 0.2896 0.2896 2.5724 2.5724 4.8823 4.8823 5.7481 5.7481 5.8240 5.8240 6.3849 6.3849 6.4841 6.4841 7.1505 7.1505 7.3700 7.3700 7.4720 7.4720 7.8354 7.8354 8.0150 8.0150 8.2068 8.2068 8.5912 8.5912 8.9718 8.9718 9.6101 9.6101 10.1902 10.1902 10.9242 10.9242 11.6099 11.6099 12.6563 12.6563 13.0861 13.0861 13.2605 13.2605 14.3815 14.3815 14.8198 14.8198 14.9741 14.9741 15.0777 15.0777 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 0.8471 0.8471 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 = 0.2000-0.3471-0.1174 ( 7161 PWs) bands (ev): -73.5241 -73.5241 -73.5188 -73.5188 -42.3611 -42.3611 -42.3437 -42.3437 -37.9142 -37.9142 -37.8951 -37.8951 -37.8859 -37.8859 -37.8561 -37.8561 -16.2789 -16.2789 -3.4148 -3.4148 -2.7447 -2.7447 -1.1416 -1.1416 -0.9296 -0.9296 0.1548 0.1548 0.3191 0.3191 3.0833 3.0833 4.7348 4.7348 5.4548 5.4548 6.2502 6.2502 6.3963 6.3963 6.7750 6.7750 6.9738 6.9738 7.3096 7.3096 7.6724 7.6724 7.8895 7.8895 8.1439 8.1439 8.3245 8.3245 8.5565 8.5565 8.8264 8.8264 9.1592 9.1592 10.0078 10.0078 10.3255 10.3255 11.0361 11.0361 11.9729 11.9729 12.9457 12.9457 13.1493 13.1493 14.8105 14.8105 15.3035 15.3035 15.3640 15.3640 15.6816 15.6816 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 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 = 0.2000-0.3471 0.3521 ( 7154 PWs) bands (ev): -73.5241 -73.5241 -73.5188 -73.5188 -42.3611 -42.3611 -42.3437 -42.3437 -37.9142 -37.9142 -37.8951 -37.8951 -37.8859 -37.8859 -37.8561 -37.8561 -16.2781 -16.2781 -3.3992 -3.3992 -2.7280 -2.7280 -1.1641 -1.1641 -0.9650 -0.9650 0.1657 0.1657 0.3549 0.3549 2.6979 2.6979 5.0247 5.0247 5.7596 5.7596 6.1145 6.1145 6.3344 6.3344 6.6224 6.6224 6.9271 6.9271 7.4146 7.4146 7.5791 7.5791 7.9266 7.9266 7.9963 7.9963 8.3620 8.3620 8.5228 8.5228 8.8987 8.8987 9.7143 9.7143 9.8154 9.8154 10.7285 10.7285 11.2653 11.2653 12.2325 12.2325 12.7203 12.7203 13.4664 13.4664 14.6626 14.6626 15.0333 15.0333 15.3210 15.3210 15.3710 15.3710 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 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 = 0.2000-0.3471-0.5868 ( 7161 PWs) bands (ev): -73.5242 -73.5242 -73.5188 -73.5188 -42.3611 -42.3611 -42.3437 -42.3437 -37.9142 -37.9142 -37.8951 -37.8951 -37.8858 -37.8858 -37.8561 -37.8561 -16.2775 -16.2775 -3.3791 -3.3791 -2.7267 -2.7267 -1.2260 -1.2260 -0.9815 -0.9815 0.2654 0.2654 0.3643 0.3643 2.4791 2.4791 5.1828 5.1828 5.9741 5.9741 6.0057 6.0057 6.0404 6.0404 6.6451 6.6451 7.0997 7.0997 7.3193 7.3193 7.5718 7.5718 7.7710 7.7710 8.0162 8.0162 8.3180 8.3180 8.4562 8.4562 9.2126 9.2126 9.9447 9.9447 10.3243 10.3243 10.7974 10.7974 10.8378 10.8378 12.6383 12.6383 12.9333 12.9333 13.6359 13.6359 14.1518 14.1518 14.7928 14.7928 14.9720 14.9720 15.6727 15.6727 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 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 = 0.2000-0.1229 0.0000 ( 7144 PWs) bands (ev): -73.5248 -73.5248 -73.5181 -73.5181 -42.3632 -42.3632 -42.3416 -42.3416 -37.9209 -37.9209 -37.8961 -37.8961 -37.8848 -37.8848 -37.8492 -37.8492 -16.2806 -16.2806 -3.1763 -3.1763 -2.9718 -2.9718 -1.1450 -1.1450 -1.0427 -1.0427 0.2416 0.2416 0.3949 0.3949 3.2362 3.2362 4.2463 4.2463 5.2104 5.2104 6.4390 6.4390 6.5750 6.5750 6.8935 6.8935 7.0335 7.0335 7.3282 7.3282 7.6819 7.6819 8.0621 8.0621 8.2260 8.2260 8.4124 8.4124 8.7233 8.7233 8.9955 8.9955 9.1553 9.1553 9.7724 9.7724 9.8362 9.8362 10.5810 10.5810 11.2776 11.2776 13.3137 13.3137 13.4364 13.4364 15.0065 15.0065 15.0666 15.0666 15.3886 15.3886 15.4587 15.4587 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 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 = 0.2000-0.1229 0.2347 ( 7160 PWs) bands (ev): -73.5248 -73.5248 -73.5181 -73.5181 -42.3632 -42.3632 -42.3417 -42.3417 -37.9209 -37.9209 -37.8961 -37.8961 -37.8848 -37.8848 -37.8492 -37.8492 -16.2799 -16.2799 -3.1684 -3.1684 -2.9400 -2.9400 -1.1524 -1.1524 -1.0949 -1.0949 0.1989 0.1989 0.3807 0.3807 3.0369 3.0369 4.5579 4.5579 5.4101 5.4101 6.4836 6.4836 6.5451 6.5451 6.7482 6.7482 6.7736 6.7736 7.5329 7.5329 7.8301 7.8301 8.0765 8.0765 8.1753 8.1753 8.2361 8.2361 8.3905 8.3905 8.8051 8.8051 9.4750 9.4750 9.5711 9.5711 10.5561 10.5561 10.6674 10.6674 11.9198 11.9198 12.8361 12.8361 13.1937 13.1937 14.4255 14.4255 15.5173 15.5173 15.6958 15.6958 15.7866 15.7866 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 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 = 0.2000-0.1229 0.4695 ( 7151 PWs) bands (ev): -73.5248 -73.5248 -73.5181 -73.5181 -42.3632 -42.3632 -42.3417 -42.3417 -37.9209 -37.9209 -37.8962 -37.8962 -37.8848 -37.8848 -37.8492 -37.8492 -16.2786 -16.2786 -3.1099 -3.1099 -2.9228 -2.9228 -1.3137 -1.3137 -1.1203 -1.1203 0.2336 0.2336 0.4058 0.4058 2.7828 2.7828 5.0301 5.0301 5.6499 5.6499 6.0504 6.0504 6.3153 6.3153 6.8942 6.8942 6.9559 6.9559 7.3382 7.3382 7.5412 7.5412 7.8677 7.8677 8.0611 8.0611 8.3020 8.3020 8.7707 8.7707 9.2238 9.2238 9.3633 9.3633 10.1825 10.1825 10.4843 10.4843 10.7368 10.7368 12.7480 12.7480 12.9418 12.9418 13.0994 13.0994 14.4908 14.4908 14.9040 14.9040 15.2645 15.2645 15.5956 15.5956 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 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 0.2026 0.2347 ( 7144 PWs) bands (ev): -73.5225 -73.5225 -73.5204 -73.5204 -42.3557 -42.3557 -42.3490 -42.3490 -37.8964 -37.8964 -37.8922 -37.8922 -37.8887 -37.8887 -37.8742 -37.8742 -16.2777 -16.2777 -3.6524 -3.6524 -2.6136 -2.6136 -1.0181 -1.0181 -0.6031 -0.6031 0.0322 0.0322 0.2382 0.2382 2.9371 2.9371 4.8999 4.8999 5.6415 5.6415 5.8658 5.8658 6.4849 6.4849 6.6496 6.6496 6.9519 6.9519 7.3326 7.3326 7.4148 7.4148 7.9791 7.9791 8.0312 8.0312 8.2823 8.2823 8.5360 8.5360 8.5884 8.5884 9.6820 9.6820 9.7435 9.7435 10.8989 10.8989 11.2566 11.2566 11.8657 11.8657 12.9475 12.9475 13.2569 13.2569 14.3886 14.3886 14.8211 14.8211 15.2649 15.2649 15.4853 15.4853 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 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 0.2026 0.4695 ( 7158 PWs) bands (ev): -73.5225 -73.5225 -73.5204 -73.5204 -42.3557 -42.3557 -42.3490 -42.3490 -37.8964 -37.8964 -37.8922 -37.8922 -37.8887 -37.8887 -37.8742 -37.8742 -16.2773 -16.2773 -3.6308 -3.6308 -2.6152 -2.6152 -1.0861 -1.0861 -0.6214 -0.6214 0.0840 0.0840 0.2059 0.2059 2.9230 2.9230 5.0734 5.0734 5.6695 5.6695 5.9708 5.9708 6.2769 6.2769 6.6227 6.6227 6.9864 6.9864 7.2713 7.2713 7.4604 7.4604 7.8857 7.8857 8.1102 8.1102 8.2014 8.2014 8.3663 8.3663 8.7405 8.7405 9.7321 9.7321 10.1435 10.1435 10.6585 10.6585 11.2296 11.2296 12.0542 12.0542 12.8598 12.8598 13.1909 13.1909 14.4512 14.4512 14.7664 14.7664 15.0775 15.0775 15.5836 15.5836 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 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 0.2026 0.0000 ( 7148 PWs) bands (ev): -73.5225 -73.5225 -73.5204 -73.5204 -42.3557 -42.3557 -42.3490 -42.3490 -37.8964 -37.8964 -37.8921 -37.8921 -37.8888 -37.8888 -37.8742 -37.8742 -16.2780 -16.2780 -3.6579 -3.6579 -2.6219 -2.6219 -1.0182 -1.0182 -0.6176 -0.6176 0.1370 0.1370 0.2227 0.2227 2.9630 2.9630 4.6971 4.6971 5.5018 5.5018 5.8683 5.8683 6.5536 6.5536 6.7198 6.7198 7.1010 7.1010 7.2143 7.2143 7.5056 7.5056 7.9339 7.9339 8.1348 8.1348 8.1806 8.1806 8.3562 8.3562 8.9561 8.9561 9.4627 9.4627 10.2321 10.2321 10.2974 10.2974 10.8956 10.8956 12.5622 12.5622 12.8356 12.8356 13.4327 13.4327 14.5971 14.5971 14.8062 14.8062 15.3494 15.3494 15.4027 15.4027 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 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 0.4268 0.3521 ( 7158 PWs) bands (ev): -73.5225 -73.5225 -73.5204 -73.5204 -42.3557 -42.3557 -42.3490 -42.3490 -37.8964 -37.8964 -37.8922 -37.8922 -37.8887 -37.8887 -37.8742 -37.8742 -16.2773 -16.2773 -3.6308 -3.6308 -2.6152 -2.6152 -1.0861 -1.0861 -0.6214 -0.6214 0.0840 0.0840 0.2059 0.2059 2.9230 2.9230 5.0734 5.0734 5.6695 5.6695 5.9708 5.9708 6.2769 6.2769 6.6227 6.6227 6.9864 6.9864 7.2713 7.2713 7.4604 7.4604 7.8857 7.8857 8.1102 8.1102 8.2014 8.2014 8.3663 8.3663 8.7405 8.7405 9.7321 9.7321 10.1435 10.1435 10.6585 10.6585 11.2296 11.2296 12.0542 12.0542 12.8598 12.8598 13.1909 13.1909 14.4512 14.4512 14.7664 14.7664 15.0775 15.0775 15.5836 15.5836 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 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 0.4268 0.5868 ( 7142 PWs) bands (ev): -73.5225 -73.5225 -73.5204 -73.5204 -42.3557 -42.3557 -42.3490 -42.3490 -37.8964 -37.8964 -37.8922 -37.8922 -37.8887 -37.8887 -37.8742 -37.8742 -16.2774 -16.2774 -3.6182 -3.6182 -2.6214 -2.6214 -1.1169 -1.1169 -0.6434 -0.6434 0.1049 0.1049 0.1666 0.1666 3.1399 3.1399 5.1046 5.1046 5.5073 5.5073 6.1798 6.1798 6.2684 6.2684 6.6786 6.6786 7.0160 7.0160 7.0593 7.0593 7.4860 7.4860 7.8237 7.8237 8.1041 8.1041 8.2325 8.2325 8.3891 8.3891 8.7152 8.7152 9.5341 9.5341 10.0272 10.0272 10.3635 10.3635 11.6627 11.6627 11.7243 11.7243 12.8195 12.8195 13.4044 13.4044 14.1561 14.1561 14.7207 14.7207 15.1680 15.1680 15.5263 15.5263 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 0.1023 0.1023 0.0012 0.0012 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 0.4268-0.1174 ( 7172 PWs) bands (ev): -73.5225 -73.5225 -73.5204 -73.5204 -42.3557 -42.3557 -42.3490 -42.3490 -37.8964 -37.8964 -37.8922 -37.8922 -37.8887 -37.8887 -37.8742 -37.8742 -16.2771 -16.2771 -3.6392 -3.6392 -2.6187 -2.6187 -1.0899 -1.0899 -0.6300 -0.6300 0.2028 0.2028 0.2896 0.2896 2.5724 2.5724 4.8823 4.8823 5.7481 5.7481 5.8240 5.8240 6.3849 6.3849 6.4841 6.4841 7.1505 7.1505 7.3700 7.3700 7.4720 7.4720 7.8354 7.8354 8.0150 8.0150 8.2068 8.2068 8.5912 8.5912 8.9718 8.9718 9.6101 9.6101 10.1902 10.1902 10.9242 10.9242 11.6099 11.6099 12.6563 12.6563 13.0861 13.0861 13.2605 13.2605 14.3815 14.3815 14.8198 14.8198 14.9741 14.9741 15.0777 15.0777 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 0.8471 0.8471 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 0.6510 0.4695 ( 7148 PWs) bands (ev): -73.5241 -73.5241 -73.5188 -73.5188 -42.3611 -42.3611 -42.3437 -42.3437 -37.9142 -37.9142 -37.8951 -37.8951 -37.8859 -37.8859 -37.8561 -37.8561 -16.2782 -16.2782 -3.3747 -3.3747 -2.7418 -2.7418 -1.2713 -1.2713 -0.9387 -0.9387 0.2029 0.2029 0.3063 0.3063 3.0516 3.0516 5.0727 5.0727 5.6825 5.6825 5.7272 5.7272 6.4009 6.4009 6.8675 6.8675 6.9439 6.9439 7.2124 7.2124 7.5906 7.5906 7.7304 7.7304 8.2949 8.2949 8.3498 8.3498 8.5965 8.5965 8.9366 8.9366 9.1848 9.1848 9.9046 9.9046 10.6987 10.6987 11.1529 11.1529 12.2955 12.2955 13.0337 13.0337 13.4431 13.4431 14.0605 14.0605 14.8031 14.8031 14.8339 14.8339 15.5576 15.5576 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 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 0.6510 0.9390 ( 7161 PWs) bands (ev): -73.5242 -73.5242 -73.5188 -73.5188 -42.3611 -42.3611 -42.3437 -42.3437 -37.9142 -37.9142 -37.8951 -37.8951 -37.8858 -37.8858 -37.8561 -37.8561 -16.2775 -16.2775 -3.3791 -3.3791 -2.7267 -2.7267 -1.2260 -1.2260 -0.9815 -0.9815 0.2654 0.2654 0.3643 0.3643 2.4791 2.4791 5.1828 5.1828 5.9741 5.9741 6.0057 6.0057 6.0404 6.0404 6.6451 6.6451 7.0997 7.0997 7.3193 7.3193 7.5718 7.5718 7.7710 7.7710 8.0162 8.0162 8.3180 8.3180 8.4562 8.4562 9.2126 9.2126 9.9447 9.9447 10.3243 10.3243 10.7974 10.7974 10.8378 10.8378 12.6383 12.6383 12.9333 12.9333 13.6359 13.6359 14.1518 14.1518 14.7928 14.7928 14.9720 14.9720 15.6727 15.6727 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 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 0.6510 0.0000 ( 7178 PWs) bands (ev): -73.5241 -73.5241 -73.5188 -73.5188 -42.3611 -42.3611 -42.3437 -42.3437 -37.9142 -37.9142 -37.8951 -37.8951 -37.8858 -37.8858 -37.8561 -37.8561 -16.2771 -16.2771 -3.3728 -3.3728 -2.7257 -2.7257 -1.2298 -1.2298 -1.0099 -1.0099 0.3475 0.3475 0.4592 0.4592 2.1121 2.1121 5.2421 5.2421 5.9413 5.9413 6.1442 6.1442 6.2206 6.2206 6.2921 6.2921 7.2089 7.2089 7.3085 7.3085 7.6670 7.6670 7.7052 7.7052 7.9576 7.9576 8.3244 8.3244 8.3807 8.3807 9.7600 9.7600 9.7782 9.7782 9.8966 9.8966 11.4886 11.4886 11.5308 11.5308 12.9439 12.9439 13.0053 13.0053 13.4183 13.4183 13.6901 13.6901 14.7444 14.7444 15.0899 15.0899 15.2657 15.2657 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 0.9995 0.9995 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 = 0.4000-0.2458-0.0000 ( 7170 PWs) bands (ev): -73.5248 -73.5248 -73.5181 -73.5181 -42.3632 -42.3632 -42.3417 -42.3417 -37.9209 -37.9209 -37.8962 -37.8962 -37.8848 -37.8848 -37.8492 -37.8492 -16.2792 -16.2792 -3.0939 -3.0939 -2.9586 -2.9586 -1.3528 -1.3528 -1.0743 -1.0743 0.2147 0.2147 0.4140 0.4140 3.1554 3.1554 4.8616 4.8616 5.4132 5.4132 5.8782 5.8782 6.5859 6.5859 6.7578 6.7578 7.0363 7.0363 7.1879 7.1879 7.6459 7.6459 8.0554 8.0554 8.3300 8.3300 8.3865 8.3865 8.4812 8.4812 9.0282 9.0282 9.1727 9.1727 9.7741 9.7741 10.3008 10.3008 11.4757 11.4757 12.0007 12.0007 13.1125 13.1125 13.3143 13.3143 14.2804 14.2804 14.6546 14.6546 15.4408 15.4408 15.4832 15.4832 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 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 = 0.4000-0.2458 0.2347 ( 7151 PWs) bands (ev): -73.5248 -73.5248 -73.5181 -73.5181 -42.3632 -42.3632 -42.3417 -42.3417 -37.9209 -37.9209 -37.8962 -37.8962 -37.8848 -37.8848 -37.8492 -37.8492 -16.2786 -16.2786 -3.1099 -3.1099 -2.9228 -2.9228 -1.3137 -1.3137 -1.1203 -1.1203 0.2336 0.2336 0.4058 0.4058 2.7828 2.7828 5.0301 5.0301 5.6499 5.6499 6.0504 6.0504 6.3153 6.3153 6.8942 6.8942 6.9559 6.9559 7.3382 7.3382 7.5412 7.5412 7.8677 7.8677 8.0611 8.0611 8.3020 8.3020 8.7707 8.7707 9.2238 9.2238 9.3633 9.3633 10.1825 10.1825 10.4843 10.4843 10.7368 10.7368 12.7480 12.7480 12.9418 12.9418 13.0994 13.0994 14.4908 14.4908 14.9040 14.9040 15.2645 15.2645 15.5956 15.5956 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 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 = 0.4000-0.2458 0.4695 ( 7162 PWs) bands (ev): -73.5248 -73.5248 -73.5181 -73.5181 -42.3632 -42.3632 -42.3417 -42.3417 -37.9209 -37.9209 -37.8962 -37.8962 -37.8848 -37.8848 -37.8492 -37.8492 -16.2777 -16.2777 -3.0921 -3.0921 -2.9031 -2.9031 -1.2669 -1.2669 -1.2365 -1.2365 0.3235 0.3235 0.4796 0.4796 2.2078 2.2078 5.3566 5.3566 5.9690 5.9690 6.1048 6.1048 6.1803 6.1803 6.6109 6.6109 7.1312 7.1312 7.2354 7.2354 7.6835 7.6835 7.7942 7.7942 7.9159 7.9159 8.1895 8.1895 8.4843 8.4843 9.7623 9.7623 9.9564 9.9564 10.3029 10.3029 10.3877 10.3877 11.1335 11.1335 12.7746 12.7746 12.8422 12.8422 14.1760 14.1760 14.3502 14.3502 14.6118 14.6118 15.2278 15.2278 15.3758 15.3758 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 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 = 0.4000-0.0216 0.1174 ( 7161 PWs) bands (ev): -73.5241 -73.5241 -73.5188 -73.5188 -42.3611 -42.3611 -42.3437 -42.3437 -37.9142 -37.9142 -37.8951 -37.8951 -37.8859 -37.8859 -37.8561 -37.8561 -16.2789 -16.2789 -3.4148 -3.4148 -2.7447 -2.7447 -1.1416 -1.1416 -0.9297 -0.9297 0.1548 0.1548 0.3191 0.3191 3.0833 3.0833 4.7348 4.7348 5.4548 5.4548 6.2502 6.2502 6.3963 6.3963 6.7750 6.7750 6.9738 6.9738 7.3096 7.3096 7.6724 7.6724 7.8895 7.8895 8.1439 8.1439 8.3245 8.3245 8.5565 8.5565 8.8264 8.8264 9.1592 9.1592 10.0078 10.0078 10.3255 10.3255 11.0361 11.0361 11.9729 11.9729 12.9457 12.9457 13.1493 13.1493 14.8105 14.8105 15.3035 15.3035 15.3640 15.3640 15.6816 15.6816 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 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 = 0.4000-0.0216 0.3521 ( 7154 PWs) bands (ev): -73.5241 -73.5241 -73.5188 -73.5188 -42.3611 -42.3611 -42.3437 -42.3437 -37.9142 -37.9142 -37.8951 -37.8951 -37.8859 -37.8859 -37.8561 -37.8561 -16.2781 -16.2781 -3.3992 -3.3992 -2.7280 -2.7280 -1.1641 -1.1641 -0.9650 -0.9650 0.1657 0.1657 0.3549 0.3549 2.6979 2.6979 5.0247 5.0247 5.7596 5.7596 6.1145 6.1145 6.3344 6.3344 6.6224 6.6224 6.9271 6.9271 7.4146 7.4146 7.5791 7.5791 7.9266 7.9266 7.9963 7.9963 8.3620 8.3620 8.5228 8.5228 8.8987 8.8987 9.7143 9.7143 9.8154 9.8154 10.7285 10.7285 11.2653 11.2653 12.2325 12.2325 12.7203 12.7203 13.4664 13.4664 14.6626 14.6626 15.0333 15.0333 15.3210 15.3210 15.3710 15.3710 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 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 = 0.4000-0.0216 0.5868 ( 7161 PWs) bands (ev): -73.5242 -73.5242 -73.5188 -73.5188 -42.3611 -42.3611 -42.3437 -42.3437 -37.9142 -37.9142 -37.8951 -37.8951 -37.8858 -37.8858 -37.8561 -37.8561 -16.2775 -16.2775 -3.3791 -3.3791 -2.7267 -2.7267 -1.2260 -1.2260 -0.9815 -0.9815 0.2654 0.2654 0.3643 0.3643 2.4791 2.4791 5.1828 5.1828 5.9741 5.9741 6.0057 6.0057 6.0404 6.0404 6.6451 6.6451 7.0997 7.0997 7.3193 7.3193 7.5718 7.5718 7.7710 7.7710 8.0162 8.0162 8.3180 8.3180 8.4562 8.4562 9.2126 9.2126 9.9447 9.9447 10.3243 10.3243 10.7974 10.7974 10.8378 10.8378 12.6383 12.6383 12.9333 12.9333 13.6359 13.6359 14.1518 14.1518 14.7928 14.7928 14.9720 14.9720 15.6727 15.6727 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 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 11.6331 ev ! total energy = -638.28792723 Ry Harris-Foulkes estimate = -638.28792723 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -347.45843549 Ry hartree contribution = 202.85867742 Ry xc contribution = -99.87819557 Ry ewald contribution = -393.80978797 Ry smearing contrib. (-TS) = -0.00018563 Ry convergence has been achieved in 9 iterations Writing output data file BaxP2Pdx2.save init_run : 3.84s CPU 4.11s WALL ( 1 calls) electrons : 127.58s CPU 131.51s WALL ( 1 calls) Called by init_run: wfcinit : 3.11s CPU 3.19s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 106.38s CPU 107.50s WALL ( 10 calls) sum_band : 18.80s CPU 20.23s WALL ( 10 calls) v_of_rho : 0.14s CPU 0.13s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.12s CPU 0.12s WALL ( 10 calls) newd : 2.33s CPU 3.84s WALL ( 10 calls) mix_rho : 0.07s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.42s WALL ( 819 calls) cegterg : 100.82s CPU 101.76s WALL ( 390 calls) Called by sum_band: sum_band:bec : 3.13s CPU 3.16s WALL ( 390 calls) addusdens : 1.72s CPU 3.04s WALL ( 10 calls) Called by *egterg: h_psi : 68.56s CPU 69.32s WALL ( 1744 calls) s_psi : 5.59s CPU 5.57s WALL ( 1744 calls) g_psi : 0.10s CPU 0.14s WALL ( 1315 calls) cdiaghg : 18.78s CPU 19.08s WALL ( 1666 calls) cegterg:over : 3.71s CPU 3.60s WALL ( 1315 calls) cegterg:upda : 3.08s CPU 3.01s WALL ( 1315 calls) cegterg:last : 1.01s CPU 1.00s WALL ( 390 calls) cdiaghg:chol : 1.00s CPU 1.12s WALL ( 1666 calls) cdiaghg:inve : 0.80s CPU 0.78s WALL ( 1666 calls) cdiaghg:para : 1.44s CPU 1.39s WALL ( 3332 calls) Called by h_psi: h_psi:vloc : 57.81s CPU 58.51s WALL ( 1744 calls) h_psi:vnl : 10.51s CPU 10.58s WALL ( 1744 calls) add_vuspsi : 5.85s CPU 5.85s WALL ( 1744 calls) General routines calbec : 6.32s CPU 6.38s WALL ( 2134 calls) fft : 0.34s CPU 0.36s WALL ( 304 calls) ffts : 0.04s CPU 0.02s WALL ( 80 calls) fftw : 62.40s CPU 63.15s WALL ( 407796 calls) interpolate : 0.09s CPU 0.09s WALL ( 80 calls) Parallel routines fft_scatter : 20.18s CPU 20.74s WALL ( 408180 calls) PWSCF : 2m17.82s CPU 2m24.45s WALL This run was terminated on: 14: 2:42 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=