Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15:24 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 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 224 131 37 13380 6009 895 Max 225 132 38 13385 6032 898 Sum 8087 4741 1335 481755 216709 32259 bravais-lattice index = 14 lattice parameter (alat) = 15.4678 a.u. unit-cell volume = 2241.7777 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 80.0000 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)= 15.467825 celldm(2)= 1.000000 celldm(3)= 0.777743 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.627177 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.627177 0.778876 0.000000 ) a(3) = ( 0.000000 0.000000 0.777743 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.805233 -0.000000 ) b(2) = ( 0.000000 1.283901 -0.000000 ) b(3) = ( 0.000000 0.000000 1.285771 ) PseudoPot. # 1 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. # 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Pd 18.00 106.42000 Pd( 1.00) Cs 9.00 132.90550 Cs( 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 ) ( -0.3888716 ) 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 ) ( -0.3888716 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3214429), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6428857), wk = 0.0156250 k( 4) = ( 0.0000000 0.3209752 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.3209752 0.3214429), wk = 0.0625000 k( 6) = ( 0.0000000 0.3209752 -0.6428857), wk = 0.0312500 k( 7) = ( 0.0000000 -0.6419503 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.6419503 0.3214429), wk = 0.0312500 k( 9) = ( 0.0000000 -0.6419503 -0.6428857), wk = 0.0156250 k( 10) = ( 0.2500000 0.2013084 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.2013084 0.3214429), wk = 0.0625000 k( 12) = ( 0.2500000 0.2013084 -0.6428857), wk = 0.0312500 k( 13) = ( 0.2500000 0.5222835 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.5222835 0.3214429), wk = 0.0625000 k( 15) = ( 0.2500000 0.5222835 -0.6428857), wk = 0.0312500 k( 16) = ( 0.2500000 -0.4406420 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4406420 0.3214429), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4406420 -0.6428857), wk = 0.0312500 k( 19) = ( 0.2500000 -0.1196668 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.1196668 0.3214429), wk = 0.0625000 k( 21) = ( 0.2500000 -0.1196668 -0.6428857), wk = 0.0312500 k( 22) = ( -0.5000000 -0.4026167 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.4026167 0.3214429), wk = 0.0312500 k( 24) = ( -0.5000000 -0.4026167 -0.6428857), wk = 0.0156250 k( 25) = ( -0.5000000 -0.0816416 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 -0.0816416 0.3214429), wk = 0.0625000 k( 27) = ( -0.5000000 -0.0816416 -0.6428857), wk = 0.0312500 k( 28) = ( -0.5000000 -1.0445671 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -1.0445671 0.3214429), wk = 0.0312500 k( 30) = ( -0.5000000 -1.0445671 -0.6428857), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 10) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 12) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 15) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 21) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 22) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 25) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0625000 k( 27) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 28) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 481755 G-vectors FFT dimensions: ( 120, 120, 90) Smooth grid: 216709 G-vectors FFT dimensions: ( 90, 90, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.60 Mb ( 1548, 110) NL pseudopotentials 4.39 Mb ( 774, 372) Each V/rho on FFT grid 0.66 Mb ( 43200) Each G-vector array 0.10 Mb ( 13385) G-vector shells 0.05 Mb ( 6675) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.39 Mb ( 1548, 440) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 1.25 Mb ( 372, 2, 110) Arrays for rho mixing 5.27 Mb ( 43200, 8) Initial potential from superposition of free atoms starting charge 91.84557, renormalised to 92.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 13.0 secs per-process dynamical memory: 223.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 total cpu time spent up to now is 56.9 secs total energy = -757.84911312 Ry Harris-Foulkes estimate = -759.40618544 Ry estimated scf accuracy < 1.85353135 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-03, avg # of iterations = 6.0 total cpu time spent up to now is 113.7 secs total energy = -750.46989837 Ry Harris-Foulkes estimate = -763.33046358 Ry estimated scf accuracy < 81.60734311 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-03, avg # of iterations = 5.6 total cpu time spent up to now is 168.5 secs total energy = -758.97916723 Ry Harris-Foulkes estimate = -759.10492153 Ry estimated scf accuracy < 0.93287726 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 1.0 total cpu time spent up to now is 197.2 secs total energy = -758.96187147 Ry Harris-Foulkes estimate = -759.00691069 Ry estimated scf accuracy < 0.45524445 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-04, avg # of iterations = 1.0 total cpu time spent up to now is 225.9 secs total energy = -758.92565291 Ry Harris-Foulkes estimate = -758.96774351 Ry estimated scf accuracy < 0.28692447 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-04, avg # of iterations = 1.0 total cpu time spent up to now is 254.6 secs total energy = -758.89948822 Ry Harris-Foulkes estimate = -758.93314639 Ry estimated scf accuracy < 0.11383634 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 4.5 total cpu time spent up to now is 291.0 secs total energy = -758.91408652 Ry Harris-Foulkes estimate = -758.91461361 Ry estimated scf accuracy < 0.00096665 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 7.2 total cpu time spent up to now is 348.8 secs total energy = -758.91445133 Ry Harris-Foulkes estimate = -758.91530438 Ry estimated scf accuracy < 0.00265996 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 3.1 total cpu time spent up to now is 384.8 secs total energy = -758.91477505 Ry Harris-Foulkes estimate = -758.91479137 Ry estimated scf accuracy < 0.00002419 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-08, avg # of iterations = 3.3 total cpu time spent up to now is 426.0 secs total energy = -758.91478183 Ry Harris-Foulkes estimate = -758.91479180 Ry estimated scf accuracy < 0.00002949 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-08, avg # of iterations = 2.1 total cpu time spent up to now is 458.7 secs total energy = -758.91478701 Ry Harris-Foulkes estimate = -758.91478717 Ry estimated scf accuracy < 0.00000054 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.82E-10, avg # of iterations = 3.0 total cpu time spent up to now is 497.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 27095 PWs) bands (ev): -76.5635 -76.5635 -76.5611 -76.5611 -45.4132 -45.4132 -45.4033 -45.4033 -41.0989 -41.0989 -41.0793 -41.0793 -40.7785 -40.7785 -40.7601 -40.7601 -14.0420 -14.0420 -13.9462 -13.9462 -13.6093 -13.6093 -13.5962 -13.5962 -4.8975 -4.8975 -4.3365 -4.3365 -2.9600 -2.9600 -2.8772 -2.8772 -2.7034 -2.7034 -2.3323 -2.3323 -1.8198 -1.8198 -1.7968 -1.7968 -1.6266 -1.6266 -1.4134 -1.4134 -1.2454 -1.2454 -1.1187 -1.1187 -1.0857 -1.0857 -0.9233 -0.9233 -0.7221 -0.7221 -0.5104 -0.5104 2.7187 2.7187 3.2061 3.2061 3.4904 3.4904 3.7809 3.7809 4.2830 4.2830 4.3787 4.3787 4.8206 4.8206 5.1997 5.1997 5.2536 5.2536 5.2560 5.2560 5.4039 5.4039 5.4826 5.4826 5.7676 5.7676 5.9736 5.9736 6.3020 6.3020 6.4289 6.4289 6.8207 6.8207 7.2344 7.2344 8.1670 8.1670 9.0477 9.0477 9.1618 9.1618 9.1772 9.1772 9.9147 9.9147 10.2122 10.2122 10.7093 10.7093 10.7207 10.7207 11.1471 11.1471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3214 ( 27044 PWs) bands (ev): -76.5632 -76.5632 -76.5615 -76.5615 -45.4117 -45.4117 -45.4048 -45.4048 -41.0959 -41.0959 -41.0820 -41.0820 -40.7758 -40.7758 -40.7629 -40.7629 -14.0274 -14.0274 -13.9595 -13.9595 -13.6073 -13.6073 -13.5982 -13.5982 -4.8437 -4.8437 -4.4651 -4.4651 -2.9392 -2.9392 -2.8864 -2.8864 -2.6148 -2.6148 -2.3648 -2.3648 -1.8182 -1.8182 -1.7722 -1.7722 -1.5534 -1.5534 -1.5236 -1.5236 -1.2708 -1.2708 -1.1467 -1.1467 -1.0348 -1.0348 -0.9452 -0.9452 -0.6880 -0.6880 -0.5465 -0.5465 2.9553 2.9553 3.2680 3.2680 3.6770 3.6770 3.9207 3.9207 4.1741 4.1741 4.2584 4.2584 4.5544 4.5544 4.7685 4.7685 5.0617 5.0617 5.2753 5.2753 5.4686 5.4686 5.5325 5.5325 5.8471 5.8471 6.1352 6.1352 6.4112 6.4112 6.7975 6.7975 6.9005 6.9005 6.9990 6.9990 8.5304 8.5304 8.8713 8.8713 9.5625 9.5625 9.7480 9.7480 9.8521 9.8521 10.2499 10.2499 10.3070 10.3070 10.7489 10.7489 10.8255 10.8255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.6429 ( 27078 PWs) bands (ev): -76.5623 -76.5623 -76.5623 -76.5623 -45.4082 -45.4082 -45.4082 -45.4082 -41.0889 -41.0889 -41.0889 -41.0889 -40.7695 -40.7695 -40.7695 -40.7695 -13.9927 -13.9927 -13.9927 -13.9927 -13.6028 -13.6028 -13.6028 -13.6028 -4.6872 -4.6872 -4.6872 -4.6872 -2.9105 -2.9105 -2.9105 -2.9105 -2.4663 -2.4663 -2.4663 -2.4663 -1.7367 -1.7367 -1.7367 -1.7367 -1.6066 -1.6066 -1.6066 -1.6066 -1.2245 -1.2245 -1.2245 -1.2245 -0.9801 -0.9801 -0.9801 -0.9801 -0.6152 -0.6152 -0.6152 -0.6152 3.3700 3.3700 3.3700 3.3700 3.9783 3.9783 3.9783 3.9783 4.1127 4.1127 4.1127 4.1127 4.1905 4.1905 4.1905 4.1905 5.1235 5.1235 5.1235 5.1235 5.6133 5.6133 5.6133 5.6133 6.0631 6.0631 6.0631 6.0631 6.5309 6.5309 6.5309 6.5309 7.2120 7.2120 7.2120 7.2120 8.8932 8.8932 8.8932 8.8932 9.7667 9.7667 9.7667 9.7667 10.2258 10.2258 10.2258 10.2258 10.2545 10.2545 10.2545 10.2545 10.6286 10.6286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3210-0.0000 ( 27068 PWs) bands (ev): -76.5635 -76.5635 -76.5611 -76.5611 -45.4132 -45.4132 -45.4033 -45.4033 -41.0988 -41.0988 -41.0792 -41.0792 -40.7785 -40.7785 -40.7601 -40.7601 -14.0321 -14.0321 -13.9444 -13.9444 -13.6137 -13.6137 -13.6053 -13.6053 -4.9221 -4.9221 -4.3065 -4.3065 -2.9475 -2.9475 -2.8552 -2.8552 -2.6771 -2.6771 -2.3873 -2.3873 -1.8649 -1.8649 -1.7823 -1.7823 -1.6326 -1.6326 -1.3905 -1.3905 -1.1514 -1.1514 -1.1204 -1.1204 -0.9581 -0.9581 -0.8695 -0.8695 -0.8308 -0.8308 -0.7311 -0.7311 2.8248 2.8248 3.1525 3.1525 3.5659 3.5659 3.8021 3.8021 4.1806 4.1806 4.5768 4.5768 4.8381 4.8381 5.1438 5.1438 5.2032 5.2032 5.2483 5.2483 5.3814 5.3814 5.4826 5.4826 5.7799 5.7799 5.9076 5.9076 6.4732 6.4732 6.5378 6.5378 6.8578 6.8578 7.1875 7.1875 8.4039 8.4039 8.6612 8.6612 9.0490 9.0490 9.4164 9.4164 9.7767 9.7767 9.8105 9.8105 10.1109 10.1109 10.4759 10.4759 10.9179 10.9179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3210 0.3214 ( 27066 PWs) bands (ev): -76.5632 -76.5632 -76.5615 -76.5615 -45.4117 -45.4117 -45.4048 -45.4048 -41.0959 -41.0959 -41.0821 -41.0821 -40.7759 -40.7759 -40.7629 -40.7629 -14.0185 -14.0185 -13.9563 -13.9563 -13.6127 -13.6127 -13.6068 -13.6068 -4.8578 -4.8578 -4.4367 -4.4367 -2.9474 -2.9474 -2.8845 -2.8845 -2.6223 -2.6223 -2.4216 -2.4216 -1.8785 -1.8785 -1.8235 -1.8235 -1.5055 -1.5055 -1.3866 -1.3866 -1.1853 -1.1853 -1.0964 -1.0964 -0.9493 -0.9493 -0.8615 -0.8615 -0.8092 -0.8092 -0.7541 -0.7541 3.0221 3.0221 3.2480 3.2480 3.7032 3.7032 3.9189 3.9189 4.1702 4.1702 4.2777 4.2777 4.5934 4.5934 4.7447 4.7447 5.0371 5.0371 5.2898 5.2898 5.4777 5.4777 5.5993 5.5993 5.8121 5.8121 6.1068 6.1068 6.4753 6.4753 6.7930 6.7930 6.9018 6.9018 7.0029 7.0029 8.5200 8.5200 8.7340 8.7340 9.3277 9.3277 9.6039 9.6039 9.7813 9.7813 10.0408 10.0408 10.2712 10.2712 10.4533 10.4533 10.5564 10.5564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3210-0.6429 ( 27102 PWs) bands (ev): -76.5623 -76.5623 -76.5623 -76.5623 -45.4083 -45.4083 -45.4083 -45.4083 -41.0889 -41.0889 -41.0889 -41.0889 -40.7695 -40.7695 -40.7695 -40.7695 -13.9865 -13.9865 -13.9865 -13.9865 -13.6099 -13.6099 -13.6099 -13.6099 -4.6772 -4.6772 -4.6764 -4.6764 -2.9336 -2.9336 -2.9313 -2.9313 -2.5187 -2.5187 -2.5122 -2.5122 -1.8776 -1.8776 -1.8457 -1.8457 -1.4159 -1.4159 -1.3285 -1.3285 -1.2192 -1.2192 -1.1363 -1.1363 -0.9023 -0.9023 -0.8945 -0.8945 -0.7788 -0.7788 -0.7664 -0.7664 3.3525 3.3525 3.3733 3.3733 4.0081 4.0081 4.0141 4.0141 4.0865 4.0865 4.1601 4.1601 4.1838 4.1838 4.2143 4.2143 5.0669 5.0669 5.0810 5.0810 5.6188 5.6188 5.6269 5.6269 6.1155 6.1155 6.1304 6.1304 6.5383 6.5383 6.5595 6.5595 7.0509 7.0509 7.0892 7.0892 8.6726 8.6726 8.6758 8.6758 9.7037 9.7037 9.7243 9.7243 10.0736 10.0736 10.0874 10.0874 10.2623 10.2623 10.2626 10.2626 10.7044 10.7045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.6420 0.0000 ( 27072 PWs) bands (ev): -76.5635 -76.5635 -76.5611 -76.5611 -45.4132 -45.4132 -45.4033 -45.4033 -41.0988 -41.0988 -41.0793 -41.0793 -40.7784 -40.7784 -40.7601 -40.7601 -14.0214 -14.0214 -13.9431 -13.9431 -13.6171 -13.6171 -13.6159 -13.6159 -4.9484 -4.9484 -4.2769 -4.2769 -2.9386 -2.9386 -2.8229 -2.8229 -2.5503 -2.5503 -2.5156 -2.5156 -1.8702 -1.8702 -1.7763 -1.7763 -1.6134 -1.6134 -1.3180 -1.3180 -1.3056 -1.3056 -1.1464 -1.1464 -0.9649 -0.9649 -0.9564 -0.9564 -0.8437 -0.8437 -0.6068 -0.6068 2.8933 2.8933 3.1001 3.1001 3.6583 3.6583 3.8229 3.8229 4.1121 4.1121 4.7401 4.7401 4.8453 4.8453 5.1625 5.1625 5.1822 5.1822 5.2035 5.2035 5.3780 5.3780 5.4767 5.4767 5.7875 5.7875 5.8628 5.8628 6.6616 6.6616 6.7238 6.7238 6.7906 6.7906 7.1038 7.1038 8.2292 8.2292 8.2967 8.2967 8.6691 8.6691 9.6383 9.6383 9.6646 9.6646 9.7207 9.7207 10.3107 10.3107 10.4146 10.4146 10.4694 10.4694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.6420 0.3214 ( 27094 PWs) bands (ev): -76.5632 -76.5632 -76.5615 -76.5615 -45.4117 -45.4117 -45.4048 -45.4048 -41.0959 -41.0959 -41.0821 -41.0821 -40.7759 -40.7759 -40.7629 -40.7629 -14.0089 -14.0089 -13.9533 -13.9533 -13.6174 -13.6174 -13.6164 -13.6164 -4.8741 -4.8741 -4.4092 -4.4092 -2.9595 -2.9595 -2.8640 -2.8640 -2.5829 -2.5829 -2.4930 -2.4930 -1.9025 -1.9025 -1.8322 -1.8322 -1.4846 -1.4846 -1.2955 -1.2955 -1.2416 -1.2416 -1.1210 -1.1210 -0.9789 -0.9789 -0.9002 -0.9002 -0.8163 -0.8163 -0.6448 -0.6448 3.0674 3.0674 3.2247 3.2247 3.7527 3.7527 3.8951 3.8951 4.1467 4.1467 4.2951 4.2951 4.6347 4.6347 4.7457 4.7457 5.0118 5.0118 5.3315 5.3315 5.4659 5.4659 5.6909 5.6909 5.7826 5.7826 6.1001 6.1001 6.5811 6.5811 6.7724 6.7724 6.8422 6.8422 6.9697 6.9697 8.1852 8.1852 8.6215 8.6215 8.8205 8.8205 9.5303 9.5303 9.6838 9.6838 10.1169 10.1169 10.2697 10.2697 10.4249 10.4249 10.7084 10.7084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.6420-0.6429 ( 27112 PWs) bands (ev): -76.5623 -76.5623 -76.5623 -76.5623 -45.4083 -45.4083 -45.4083 -45.4083 -41.0889 -41.0889 -41.0889 -41.0889 -40.7695 -40.7695 -40.7695 -40.7695 -13.9800 -13.9800 -13.9800 -13.9800 -13.6173 -13.6173 -13.6173 -13.6173 -4.6688 -4.6688 -4.6688 -4.6688 -2.9464 -2.9464 -2.9464 -2.9464 -2.5404 -2.5404 -2.5404 -2.5404 -1.8946 -1.8946 -1.8946 -1.8946 -1.3239 -1.3239 -1.3239 -1.3239 -1.1530 -1.1530 -1.1530 -1.1530 -0.9136 -0.9136 -0.9136 -0.9136 -0.7346 -0.7346 -0.7346 -0.7346 3.3542 3.3542 3.3542 3.3542 4.0307 4.0307 4.0307 4.0307 4.1439 4.1439 4.1439 4.1439 4.2117 4.2117 4.2117 4.2117 4.9994 4.9994 4.9994 4.9994 5.6374 5.6374 5.6374 5.6374 6.2002 6.2002 6.2002 6.2002 6.5670 6.5670 6.5670 6.5670 6.9266 6.9266 6.9266 6.9266 8.3848 8.3848 8.3848 8.3848 9.5259 9.5259 9.5259 9.5259 10.0174 10.0174 10.0174 10.0174 10.2717 10.2717 10.2717 10.2717 10.8772 10.8772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2013-0.0000 ( 27068 PWs) bands (ev): -76.5635 -76.5635 -76.5611 -76.5611 -45.4132 -45.4132 -45.4033 -45.4033 -41.0988 -41.0988 -41.0792 -41.0792 -40.7785 -40.7785 -40.7601 -40.7601 -14.0321 -14.0321 -13.9444 -13.9444 -13.6137 -13.6137 -13.6053 -13.6053 -4.9221 -4.9221 -4.3065 -4.3065 -2.9475 -2.9475 -2.8552 -2.8552 -2.6771 -2.6771 -2.3873 -2.3873 -1.8649 -1.8649 -1.7823 -1.7823 -1.6326 -1.6326 -1.3905 -1.3905 -1.1514 -1.1514 -1.1204 -1.1204 -0.9581 -0.9581 -0.8695 -0.8695 -0.8308 -0.8308 -0.7311 -0.7311 2.8248 2.8248 3.1525 3.1525 3.5659 3.5659 3.8021 3.8021 4.1806 4.1806 4.5768 4.5768 4.8381 4.8381 5.1438 5.1438 5.2032 5.2032 5.2483 5.2483 5.3814 5.3814 5.4826 5.4826 5.7799 5.7799 5.9076 5.9076 6.4732 6.4732 6.5378 6.5378 6.8578 6.8578 7.1875 7.1875 8.4039 8.4039 8.6612 8.6612 9.0490 9.0490 9.4164 9.4164 9.7767 9.7767 9.8105 9.8105 10.1109 10.1109 10.4759 10.4759 10.9179 10.9179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2013 0.3214 ( 27066 PWs) bands (ev): -76.5632 -76.5632 -76.5615 -76.5615 -45.4117 -45.4117 -45.4048 -45.4048 -41.0959 -41.0959 -41.0821 -41.0821 -40.7759 -40.7759 -40.7629 -40.7629 -14.0185 -14.0185 -13.9563 -13.9563 -13.6127 -13.6127 -13.6068 -13.6068 -4.8578 -4.8578 -4.4367 -4.4367 -2.9474 -2.9474 -2.8845 -2.8845 -2.6223 -2.6223 -2.4216 -2.4216 -1.8785 -1.8785 -1.8235 -1.8235 -1.5055 -1.5055 -1.3866 -1.3866 -1.1853 -1.1853 -1.0964 -1.0964 -0.9493 -0.9493 -0.8615 -0.8615 -0.8092 -0.8092 -0.7541 -0.7541 3.0221 3.0221 3.2480 3.2480 3.7032 3.7032 3.9189 3.9189 4.1702 4.1702 4.2777 4.2777 4.5934 4.5934 4.7447 4.7447 5.0371 5.0371 5.2898 5.2898 5.4777 5.4777 5.5993 5.5993 5.8121 5.8121 6.1068 6.1068 6.4753 6.4753 6.7930 6.7930 6.9018 6.9018 7.0029 7.0029 8.5200 8.5200 8.7340 8.7340 9.3277 9.3277 9.6039 9.6039 9.7813 9.7813 10.0408 10.0408 10.2712 10.2712 10.4533 10.4533 10.5564 10.5564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2013-0.6429 ( 27102 PWs) bands (ev): -76.5623 -76.5623 -76.5623 -76.5623 -45.4083 -45.4083 -45.4083 -45.4083 -41.0889 -41.0889 -41.0889 -41.0889 -40.7695 -40.7695 -40.7695 -40.7695 -13.9865 -13.9865 -13.9865 -13.9865 -13.6099 -13.6099 -13.6099 -13.6099 -4.6772 -4.6772 -4.6764 -4.6764 -2.9336 -2.9336 -2.9313 -2.9313 -2.5187 -2.5187 -2.5122 -2.5122 -1.8776 -1.8776 -1.8457 -1.8457 -1.4159 -1.4159 -1.3285 -1.3285 -1.2192 -1.2192 -1.1363 -1.1363 -0.9023 -0.9023 -0.8945 -0.8945 -0.7788 -0.7788 -0.7664 -0.7664 3.3525 3.3525 3.3733 3.3733 4.0081 4.0081 4.0141 4.0141 4.0865 4.0865 4.1601 4.1601 4.1838 4.1838 4.2143 4.2143 5.0669 5.0669 5.0810 5.0810 5.6188 5.6188 5.6269 5.6269 6.1155 6.1155 6.1304 6.1304 6.5383 6.5383 6.5595 6.5595 7.0509 7.0509 7.0892 7.0892 8.6726 8.6726 8.6758 8.6758 9.7037 9.7037 9.7243 9.7243 10.0736 10.0736 10.0874 10.0874 10.2623 10.2623 10.2626 10.2626 10.7043 10.7045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.5223-0.0000 ( 27057 PWs) bands (ev): -76.5635 -76.5635 -76.5611 -76.5611 -45.4132 -45.4132 -45.4033 -45.4033 -41.0988 -41.0988 -41.0792 -41.0792 -40.7784 -40.7784 -40.7601 -40.7601 -14.0214 -14.0214 -13.9430 -13.9430 -13.6173 -13.6173 -13.6157 -13.6157 -4.9485 -4.9485 -4.2766 -4.2766 -2.9401 -2.9401 -2.8189 -2.8189 -2.5611 -2.5611 -2.5072 -2.5072 -1.8848 -1.8848 -1.7547 -1.7547 -1.6099 -1.6099 -1.3920 -1.3920 -1.2492 -1.2492 -1.1234 -1.1234 -0.9996 -0.9996 -0.9546 -0.9546 -0.8043 -0.8043 -0.6299 -0.6299 2.8940 2.8940 3.0997 3.0997 3.6587 3.6587 3.8227 3.8227 4.1216 4.1216 4.7307 4.7307 4.8425 4.8425 5.1575 5.1575 5.1653 5.1653 5.2350 5.2350 5.3812 5.3812 5.4737 5.4737 5.7859 5.7859 5.8485 5.8485 6.6643 6.6643 6.7220 6.7220 6.7953 6.7953 7.1042 7.1042 8.1882 8.1882 8.2951 8.2951 8.6615 8.6615 9.5132 9.5132 9.7112 9.7112 10.0734 10.0734 10.2411 10.2411 10.5044 10.5044 10.7136 10.7136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.5223 0.3214 ( 27096 PWs) bands (ev): -76.5632 -76.5632 -76.5615 -76.5615 -45.4117 -45.4117 -45.4048 -45.4048 -41.0959 -41.0959 -41.0821 -41.0821 -40.7759 -40.7759 -40.7629 -40.7629 -14.0089 -14.0089 -13.9533 -13.9533 -13.6174 -13.6174 -13.6164 -13.6164 -4.8743 -4.8743 -4.4090 -4.4090 -2.9599 -2.9599 -2.8621 -2.8621 -2.5823 -2.5823 -2.4958 -2.4958 -1.9102 -1.9102 -1.8253 -1.8253 -1.4726 -1.4726 -1.3327 -1.3327 -1.2275 -1.2275 -1.0895 -1.0895 -0.9970 -0.9970 -0.9131 -0.9131 -0.7901 -0.7901 -0.6593 -0.6593 3.0675 3.0675 3.2238 3.2238 3.7536 3.7536 3.8971 3.8971 4.1545 4.1545 4.2937 4.2937 4.6358 4.6358 4.7404 4.7404 5.0170 5.0170 5.2942 5.2942 5.4878 5.4878 5.6916 5.6916 5.7854 5.7854 6.1022 6.1022 6.5842 6.5842 6.7651 6.7651 6.8797 6.8797 6.9450 6.9450 8.1229 8.1229 8.5904 8.5904 8.8160 8.8160 9.4092 9.4092 9.9544 9.9544 10.1685 10.1685 10.5034 10.5034 10.6256 10.6256 10.7928 10.7929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.5223-0.6429 ( 27118 PWs) bands (ev): -76.5623 -76.5623 -76.5623 -76.5623 -45.4083 -45.4083 -45.4083 -45.4083 -41.0889 -41.0889 -41.0889 -41.0889 -40.7695 -40.7695 -40.7695 -40.7695 -13.9800 -13.9800 -13.9800 -13.9800 -13.6173 -13.6173 -13.6173 -13.6173 -4.6691 -4.6691 -4.6685 -4.6685 -2.9459 -2.9459 -2.9416 -2.9416 -2.5523 -2.5523 -2.5364 -2.5364 -1.9174 -1.9174 -1.8697 -1.8697 -1.3337 -1.3337 -1.3190 -1.3190 -1.1525 -1.1525 -1.1370 -1.1370 -0.9312 -0.9312 -0.9097 -0.9097 -0.7447 -0.7447 -0.7217 -0.7217 3.3429 3.3429 3.3633 3.3633 4.0451 4.0451 4.0474 4.0474 4.1096 4.1096 4.1512 4.1512 4.1994 4.1994 4.2236 4.2236 4.9853 4.9853 5.0094 5.0094 5.6127 5.6127 5.6556 5.6556 6.1928 6.1928 6.2092 6.2092 6.5636 6.5636 6.6096 6.6096 6.9196 6.9196 6.9223 6.9223 8.3300 8.3300 8.3406 8.3406 9.4364 9.4364 9.4429 9.4429 10.0450 10.0450 10.0562 10.0562 10.6118 10.6118 10.6127 10.6127 10.7135 10.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4406 0.0000 ( 27086 PWs) bands (ev): -76.5635 -76.5635 -76.5611 -76.5611 -45.4132 -45.4132 -45.4033 -45.4033 -41.0988 -41.0988 -41.0793 -41.0793 -40.7785 -40.7785 -40.7601 -40.7601 -14.0231 -14.0231 -13.9550 -13.9550 -13.6110 -13.6110 -13.6065 -13.6065 -4.9554 -4.9554 -4.2813 -4.2813 -2.9504 -2.9504 -2.8394 -2.8394 -2.6539 -2.6539 -2.4157 -2.4157 -1.8107 -1.8107 -1.7624 -1.7624 -1.6258 -1.6258 -1.4684 -1.4684 -1.1951 -1.1951 -1.1374 -1.1374 -0.9936 -0.9936 -0.8842 -0.8842 -0.8172 -0.8172 -0.5791 -0.5791 2.8719 2.8719 3.1254 3.1254 3.5469 3.5469 3.8123 3.8123 4.1206 4.1206 4.5313 4.5313 4.8778 4.8778 5.0809 5.0809 5.1990 5.1990 5.2235 5.2235 5.4445 5.4445 5.4851 5.4851 5.7407 5.7407 5.8044 5.8044 6.3499 6.3499 6.4534 6.4534 6.6652 6.6652 7.1519 7.1519 8.4751 8.4751 8.7960 8.7960 9.0491 9.0491 9.3854 9.3854 9.8642 9.8642 10.1571 10.1571 10.4750 10.4750 10.9089 10.9089 10.9818 10.9818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4406 0.3214 ( 27097 PWs) bands (ev): -76.5632 -76.5632 -76.5615 -76.5615 -45.4118 -45.4118 -45.4048 -45.4048 -41.0959 -41.0959 -41.0821 -41.0821 -40.7759 -40.7759 -40.7629 -40.7629 -14.0118 -14.0118 -13.9634 -13.9634 -13.6112 -13.6112 -13.6078 -13.6078 -4.8889 -4.8889 -4.4252 -4.4252 -2.9426 -2.9426 -2.8579 -2.8579 -2.6175 -2.6175 -2.4333 -2.4333 -1.8430 -1.8430 -1.7869 -1.7869 -1.5238 -1.5238 -1.4299 -1.4299 -1.2245 -1.2245 -1.1004 -1.1004 -0.9835 -0.9835 -0.8617 -0.8617 -0.7904 -0.7904 -0.6530 -0.6530 3.0389 3.0389 3.1712 3.1712 3.6917 3.6917 3.9367 3.9367 4.1586 4.1586 4.2770 4.2770 4.6081 4.6081 4.6999 4.6999 5.0473 5.0473 5.2973 5.2973 5.4508 5.4508 5.5918 5.5918 5.7228 5.7228 6.1007 6.1007 6.4067 6.4067 6.7140 6.7140 6.8270 6.8270 6.9400 6.9400 8.2916 8.2916 8.8420 8.8420 9.1088 9.1088 9.5435 9.5435 9.9781 9.9781 10.3261 10.3261 10.5067 10.5067 10.8058 10.8058 10.9793 10.9793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4406-0.6429 ( 27108 PWs) bands (ev): -76.5623 -76.5623 -76.5623 -76.5623 -45.4083 -45.4083 -45.4083 -45.4083 -41.0889 -41.0889 -41.0889 -41.0889 -40.7695 -40.7695 -40.7695 -40.7695 -13.9861 -13.9861 -13.9861 -13.9861 -13.6103 -13.6103 -13.6103 -13.6103 -4.6937 -4.6937 -4.6923 -4.6923 -2.9145 -2.9145 -2.8960 -2.8960 -2.5216 -2.5216 -2.5151 -2.5151 -1.8652 -1.8652 -1.8134 -1.8134 -1.4454 -1.4454 -1.3696 -1.3696 -1.1961 -1.1961 -1.1477 -1.1477 -0.8975 -0.8975 -0.8561 -0.8561 -0.7974 -0.7974 -0.7381 -0.7381 3.3013 3.3013 3.3051 3.3051 4.0389 4.0389 4.0434 4.0434 4.1091 4.1091 4.1429 4.1429 4.1967 4.1967 4.1986 4.1986 5.0055 5.0055 5.0544 5.0544 5.5711 5.5711 5.6272 5.6272 6.0659 6.0659 6.0700 6.0700 6.5707 6.5707 6.6151 6.6151 7.0034 7.0034 7.0271 7.0271 8.4385 8.4385 8.4514 8.4514 9.4801 9.4801 9.5012 9.5012 10.2025 10.2025 10.2053 10.2053 10.6323 10.6323 10.6493 10.6493 10.9594 10.9595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1197-0.0000 ( 27064 PWs) bands (ev): -76.5635 -76.5635 -76.5611 -76.5611 -45.4132 -45.4132 -45.4033 -45.4033 -41.0988 -41.0988 -41.0793 -41.0793 -40.7784 -40.7784 -40.7601 -40.7601 -14.0342 -14.0342 -13.9555 -13.9555 -13.6069 -13.6069 -13.5972 -13.5972 -4.9292 -4.9292 -4.3095 -4.3095 -2.9668 -2.9668 -2.9281 -2.9281 -2.6462 -2.6462 -2.3523 -2.3523 -1.7983 -1.7983 -1.7112 -1.7112 -1.6154 -1.6154 -1.4992 -1.4992 -1.3062 -1.3062 -1.0164 -1.0164 -0.9679 -0.9679 -0.9248 -0.9248 -0.8119 -0.8119 -0.5503 -0.5503 2.7843 2.7843 3.1786 3.1786 3.4619 3.4619 3.7920 3.7920 4.2340 4.2340 4.3302 4.3302 4.8560 4.8560 5.1150 5.1150 5.2237 5.2237 5.2551 5.2551 5.4301 5.4301 5.5050 5.5050 5.7616 5.7616 5.8413 5.8413 6.1743 6.1743 6.3473 6.3473 6.7505 6.7505 7.2034 7.2034 8.5173 8.5173 9.0355 9.0355 9.2146 9.2146 9.4942 9.4942 9.9685 9.9685 10.4042 10.4042 10.4916 10.4916 10.9644 10.9644 11.0197 11.0197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1197 0.3214 ( 27076 PWs) bands (ev): -76.5632 -76.5632 -76.5615 -76.5615 -45.4117 -45.4117 -45.4048 -45.4048 -41.0959 -41.0959 -41.0821 -41.0821 -40.7759 -40.7759 -40.7629 -40.7629 -14.0215 -14.0215 -13.9657 -13.9657 -13.6061 -13.6061 -13.5991 -13.5991 -4.8727 -4.8727 -4.4508 -4.4508 -2.9438 -2.9438 -2.9142 -2.9142 -2.5869 -2.5869 -2.3731 -2.3731 -1.8122 -1.8122 -1.6629 -1.6629 -1.6218 -1.6218 -1.4874 -1.4874 -1.2559 -1.2559 -1.0968 -1.0968 -1.0019 -1.0019 -0.9293 -0.9293 -0.7649 -0.7649 -0.6013 -0.6013 2.9728 2.9728 3.2020 3.2020 3.6585 3.6585 3.9368 3.9368 4.1790 4.1790 4.2528 4.2528 4.5693 4.5693 4.7018 4.7018 5.0732 5.0732 5.2861 5.2861 5.4403 5.4403 5.5601 5.5601 5.7423 5.7423 6.0945 6.0945 6.3499 6.3499 6.7084 6.7084 6.9156 6.9156 6.9588 6.9588 8.5678 8.5678 8.9215 8.9215 9.4718 9.4718 9.6103 9.6103 10.1112 10.1112 10.4129 10.4129 10.6367 10.6367 10.6926 10.6926 10.7392 10.7392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1197-0.6429 ( 27056 PWs) bands (ev): -76.5623 -76.5623 -76.5623 -76.5623 -45.4082 -45.4082 -45.4082 -45.4082 -41.0889 -41.0889 -41.0889 -41.0889 -40.7695 -40.7695 -40.7695 -40.7695 -13.9924 -13.9924 -13.9924 -13.9924 -13.6031 -13.6031 -13.6031 -13.6031 -4.7002 -4.7002 -4.7002 -4.7002 -2.9131 -2.9131 -2.9131 -2.9131 -2.4638 -2.4638 -2.4638 -2.4638 -1.7651 -1.7651 -1.7651 -1.7651 -1.4819 -1.4819 -1.4819 -1.4819 -1.2215 -1.2215 -1.2215 -1.2215 -0.9820 -0.9820 -0.9820 -0.9820 -0.6816 -0.6816 -0.6816 -0.6816 3.3017 3.3017 3.3017 3.3017 4.0166 4.0166 4.0166 4.0166 4.1173 4.1173 4.1173 4.1173 4.1862 4.1862 4.1862 4.1862 5.1004 5.1004 5.1004 5.1004 5.5807 5.5807 5.5807 5.5807 6.0193 6.0193 6.0193 6.0193 6.5717 6.5717 6.5717 6.5717 7.1724 7.1724 7.1724 7.1724 8.7398 8.7398 8.7398 8.7398 9.5297 9.5297 9.5297 9.5297 10.3285 10.3285 10.3285 10.3285 10.3789 10.3789 10.3789 10.3789 11.1598 11.1598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.4026 0.0000 ( 27072 PWs) bands (ev): -76.5635 -76.5635 -76.5611 -76.5611 -45.4132 -45.4132 -45.4033 -45.4033 -41.0988 -41.0988 -41.0793 -41.0793 -40.7784 -40.7784 -40.7601 -40.7601 -14.0214 -14.0214 -13.9431 -13.9431 -13.6171 -13.6171 -13.6159 -13.6159 -4.9484 -4.9484 -4.2769 -4.2769 -2.9386 -2.9386 -2.8229 -2.8229 -2.5503 -2.5503 -2.5156 -2.5156 -1.8702 -1.8702 -1.7763 -1.7763 -1.6134 -1.6134 -1.3180 -1.3180 -1.3056 -1.3056 -1.1464 -1.1464 -0.9649 -0.9649 -0.9564 -0.9564 -0.8437 -0.8437 -0.6068 -0.6068 2.8933 2.8933 3.1001 3.1001 3.6583 3.6583 3.8229 3.8229 4.1121 4.1121 4.7401 4.7401 4.8453 4.8453 5.1625 5.1625 5.1822 5.1822 5.2035 5.2035 5.3780 5.3780 5.4767 5.4767 5.7875 5.7875 5.8628 5.8628 6.6616 6.6616 6.7238 6.7238 6.7906 6.7906 7.1038 7.1038 8.2292 8.2292 8.2967 8.2967 8.6691 8.6691 9.6383 9.6383 9.6646 9.6646 9.7207 9.7207 10.3107 10.3107 10.4146 10.4146 10.4694 10.4694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.4026 0.3214 ( 27094 PWs) bands (ev): -76.5632 -76.5632 -76.5615 -76.5615 -45.4117 -45.4117 -45.4048 -45.4048 -41.0959 -41.0959 -41.0821 -41.0821 -40.7759 -40.7759 -40.7629 -40.7629 -14.0089 -14.0089 -13.9533 -13.9533 -13.6174 -13.6174 -13.6164 -13.6164 -4.8741 -4.8741 -4.4092 -4.4092 -2.9595 -2.9595 -2.8640 -2.8640 -2.5829 -2.5829 -2.4930 -2.4930 -1.9025 -1.9025 -1.8322 -1.8322 -1.4846 -1.4846 -1.2955 -1.2955 -1.2416 -1.2416 -1.1210 -1.1210 -0.9789 -0.9789 -0.9002 -0.9002 -0.8163 -0.8163 -0.6448 -0.6448 3.0674 3.0674 3.2247 3.2247 3.7527 3.7527 3.8951 3.8951 4.1467 4.1467 4.2951 4.2951 4.6347 4.6347 4.7457 4.7457 5.0118 5.0118 5.3315 5.3315 5.4659 5.4659 5.6909 5.6909 5.7826 5.7826 6.1001 6.1001 6.5811 6.5811 6.7724 6.7724 6.8422 6.8422 6.9697 6.9697 8.1852 8.1852 8.6215 8.6215 8.8205 8.8205 9.5303 9.5303 9.6838 9.6838 10.1169 10.1169 10.2697 10.2697 10.4249 10.4249 10.7084 10.7084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.4026-0.6429 ( 27112 PWs) bands (ev): -76.5623 -76.5623 -76.5623 -76.5623 -45.4083 -45.4083 -45.4083 -45.4083 -41.0889 -41.0889 -41.0889 -41.0889 -40.7695 -40.7695 -40.7695 -40.7695 -13.9800 -13.9800 -13.9800 -13.9800 -13.6173 -13.6173 -13.6173 -13.6173 -4.6688 -4.6688 -4.6688 -4.6688 -2.9464 -2.9464 -2.9464 -2.9464 -2.5404 -2.5404 -2.5404 -2.5404 -1.8946 -1.8946 -1.8946 -1.8946 -1.3239 -1.3239 -1.3239 -1.3239 -1.1530 -1.1530 -1.1530 -1.1530 -0.9136 -0.9136 -0.9136 -0.9136 -0.7346 -0.7346 -0.7346 -0.7346 3.3542 3.3542 3.3542 3.3542 4.0307 4.0307 4.0307 4.0307 4.1439 4.1439 4.1439 4.1439 4.2117 4.2117 4.2117 4.2117 4.9994 4.9994 4.9994 4.9994 5.6374 5.6374 5.6374 5.6374 6.2002 6.2002 6.2002 6.2002 6.5670 6.5670 6.5670 6.5670 6.9266 6.9266 6.9266 6.9266 8.3848 8.3848 8.3848 8.3848 9.5259 9.5259 9.5259 9.5259 10.0174 10.0174 10.0174 10.0174 10.2717 10.2717 10.2717 10.2717 10.8772 10.8772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0816 0.0000 ( 27086 PWs) bands (ev): -76.5635 -76.5635 -76.5611 -76.5611 -45.4132 -45.4132 -45.4033 -45.4033 -41.0988 -41.0988 -41.0793 -41.0793 -40.7785 -40.7785 -40.7601 -40.7601 -14.0231 -14.0231 -13.9550 -13.9550 -13.6110 -13.6110 -13.6065 -13.6065 -4.9554 -4.9554 -4.2813 -4.2813 -2.9504 -2.9504 -2.8394 -2.8394 -2.6539 -2.6539 -2.4157 -2.4157 -1.8107 -1.8107 -1.7624 -1.7624 -1.6258 -1.6258 -1.4684 -1.4684 -1.1951 -1.1951 -1.1374 -1.1374 -0.9936 -0.9936 -0.8842 -0.8842 -0.8172 -0.8172 -0.5791 -0.5791 2.8719 2.8719 3.1254 3.1254 3.5469 3.5469 3.8123 3.8123 4.1206 4.1206 4.5313 4.5313 4.8778 4.8778 5.0809 5.0809 5.1990 5.1990 5.2235 5.2235 5.4445 5.4445 5.4851 5.4851 5.7407 5.7407 5.8044 5.8044 6.3499 6.3499 6.4534 6.4534 6.6652 6.6652 7.1519 7.1519 8.4751 8.4751 8.7960 8.7960 9.0491 9.0491 9.3854 9.3854 9.8642 9.8642 10.1571 10.1571 10.4750 10.4750 10.9089 10.9089 10.9818 10.9818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0816 0.3214 ( 27097 PWs) bands (ev): -76.5632 -76.5632 -76.5615 -76.5615 -45.4118 -45.4118 -45.4048 -45.4048 -41.0959 -41.0959 -41.0821 -41.0821 -40.7759 -40.7759 -40.7629 -40.7629 -14.0118 -14.0118 -13.9634 -13.9634 -13.6112 -13.6112 -13.6078 -13.6078 -4.8889 -4.8889 -4.4252 -4.4252 -2.9426 -2.9426 -2.8579 -2.8579 -2.6175 -2.6175 -2.4333 -2.4333 -1.8430 -1.8430 -1.7869 -1.7869 -1.5238 -1.5238 -1.4299 -1.4299 -1.2245 -1.2245 -1.1004 -1.1004 -0.9835 -0.9835 -0.8617 -0.8617 -0.7904 -0.7904 -0.6530 -0.6530 3.0389 3.0389 3.1712 3.1712 3.6917 3.6917 3.9367 3.9367 4.1586 4.1586 4.2770 4.2770 4.6081 4.6081 4.6999 4.6999 5.0473 5.0473 5.2973 5.2973 5.4508 5.4508 5.5918 5.5918 5.7228 5.7228 6.1007 6.1007 6.4067 6.4067 6.7140 6.7140 6.8270 6.8270 6.9400 6.9400 8.2916 8.2916 8.8420 8.8420 9.1088 9.1088 9.5435 9.5435 9.9781 9.9781 10.3261 10.3261 10.5067 10.5067 10.8058 10.8058 10.9793 10.9793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0816-0.6429 ( 27108 PWs) bands (ev): -76.5623 -76.5623 -76.5623 -76.5623 -45.4083 -45.4083 -45.4083 -45.4083 -41.0889 -41.0889 -41.0889 -41.0889 -40.7695 -40.7695 -40.7695 -40.7695 -13.9861 -13.9861 -13.9861 -13.9861 -13.6103 -13.6103 -13.6103 -13.6103 -4.6937 -4.6937 -4.6923 -4.6923 -2.9145 -2.9145 -2.8960 -2.8960 -2.5216 -2.5216 -2.5151 -2.5151 -1.8652 -1.8652 -1.8134 -1.8134 -1.4454 -1.4454 -1.3696 -1.3696 -1.1961 -1.1961 -1.1477 -1.1477 -0.8975 -0.8975 -0.8561 -0.8561 -0.7974 -0.7974 -0.7381 -0.7381 3.3013 3.3013 3.3051 3.3051 4.0389 4.0389 4.0434 4.0434 4.1091 4.1091 4.1429 4.1429 4.1967 4.1967 4.1986 4.1986 5.0055 5.0055 5.0544 5.0544 5.5711 5.5711 5.6272 5.6272 6.0659 6.0659 6.0700 6.0700 6.5707 6.5707 6.6151 6.6151 7.0034 7.0034 7.0271 7.0271 8.4385 8.4385 8.4514 8.4514 9.4801 9.4801 9.5012 9.5012 10.2025 10.2025 10.2053 10.2053 10.6323 10.6323 10.6493 10.6493 10.9588 10.9589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.0446 0.0000 ( 27120 PWs) bands (ev): -76.5635 -76.5635 -76.5611 -76.5611 -45.4132 -45.4132 -45.4033 -45.4033 -41.0988 -41.0988 -41.0793 -41.0793 -40.7785 -40.7785 -40.7602 -40.7602 -14.0240 -14.0240 -13.9671 -13.9671 -13.6038 -13.6038 -13.5988 -13.5988 -4.9580 -4.9580 -4.2854 -4.2854 -2.9788 -2.9788 -2.9595 -2.9595 -2.5959 -2.5959 -2.3787 -2.3787 -1.7649 -1.7649 -1.6263 -1.6263 -1.6187 -1.6187 -1.5335 -1.5335 -1.3502 -1.3502 -0.9841 -0.9841 -0.9491 -0.9491 -0.8913 -0.8913 -0.7392 -0.7392 -0.6838 -0.6838 2.8452 2.8452 3.1526 3.1526 3.4410 3.4410 3.8034 3.8034 4.1871 4.1871 4.3246 4.3246 4.8922 4.8922 4.9258 4.9258 5.2499 5.2499 5.2556 5.2556 5.4740 5.4740 5.5379 5.5379 5.6236 5.6236 5.7833 5.7833 6.0641 6.0641 6.3179 6.3179 6.6747 6.6747 7.1703 7.1703 8.9528 8.9528 9.0350 9.0350 9.3236 9.3236 10.0978 10.0978 10.1834 10.1834 10.2465 10.2465 10.3477 10.3477 10.4945 10.4945 10.6869 10.6869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.0446 0.3214 ( 27060 PWs) bands (ev): -76.5632 -76.5632 -76.5615 -76.5615 -45.4117 -45.4117 -45.4047 -45.4047 -41.0959 -41.0959 -41.0821 -41.0821 -40.7759 -40.7759 -40.7629 -40.7629 -14.0140 -14.0140 -13.9736 -13.9736 -13.6043 -13.6043 -13.6005 -13.6005 -4.8992 -4.8992 -4.4391 -4.4391 -2.9475 -2.9475 -2.9399 -2.9399 -2.5605 -2.5605 -2.3810 -2.3810 -1.7878 -1.7878 -1.6616 -1.6616 -1.5331 -1.5331 -1.4892 -1.4892 -1.2914 -1.2914 -1.0304 -1.0304 -0.9651 -0.9651 -0.8556 -0.8556 -0.8252 -0.8252 -0.7320 -0.7320 3.0291 3.0291 3.0993 3.0993 3.6370 3.6370 3.9550 3.9550 4.1775 4.1775 4.2788 4.2788 4.5774 4.5774 4.6296 4.6296 5.0875 5.0875 5.3031 5.3031 5.4326 5.4326 5.4730 5.4730 5.6837 5.6837 6.0572 6.0572 6.3204 6.3204 6.6351 6.6351 6.8931 6.8931 6.9377 6.9377 8.6080 8.6080 8.9582 8.9582 9.4319 9.4319 9.6466 9.6466 10.3576 10.3576 10.5373 10.5373 10.6196 10.6196 10.6277 10.6277 10.8372 10.8372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.0446-0.6429 ( 27048 PWs) bands (ev): -76.5623 -76.5623 -76.5623 -76.5623 -45.4082 -45.4082 -45.4082 -45.4082 -41.0889 -41.0889 -41.0889 -41.0889 -40.7695 -40.7695 -40.7695 -40.7695 -13.9920 -13.9920 -13.9920 -13.9920 -13.6035 -13.6035 -13.6035 -13.6035 -4.7129 -4.7129 -4.7129 -4.7129 -2.9165 -2.9165 -2.9165 -2.9165 -2.4595 -2.4595 -2.4595 -2.4595 -1.7706 -1.7706 -1.7706 -1.7706 -1.3737 -1.3737 -1.3737 -1.3737 -1.2083 -1.2083 -1.2083 -1.2083 -0.9837 -0.9837 -0.9837 -0.9837 -0.7659 -0.7659 -0.7659 -0.7659 3.2429 3.2429 3.2429 3.2429 4.0490 4.0490 4.0490 4.0490 4.1010 4.1010 4.1010 4.1010 4.2000 4.2000 4.2000 4.2000 5.0750 5.0750 5.0750 5.0750 5.5536 5.5536 5.5536 5.5536 5.9632 5.9632 5.9632 5.9632 6.6196 6.6196 6.6196 6.6196 7.1332 7.1332 7.1332 7.1332 8.6280 8.6280 8.6280 8.6280 9.4149 9.4149 9.4149 9.4149 10.3501 10.3501 10.3501 10.3501 10.7949 10.7949 10.7949 10.7949 10.9200 10.9200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 7.7582 ev ! total energy = -758.91478719 Ry Harris-Foulkes estimate = -758.91478719 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -556.61260967 Ry hartree contribution = 308.63718567 Ry xc contribution = -133.17405729 Ry ewald contribution = -377.76530590 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Cs2As2Pd.save init_run : 10.71s CPU 11.10s WALL ( 1 calls) electrons : 479.82s CPU 484.52s WALL ( 1 calls) Called by init_run: wfcinit : 9.14s CPU 9.28s WALL ( 1 calls) potinit : 0.22s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 409.34s CPU 410.98s WALL ( 12 calls) sum_band : 63.03s CPU 64.52s WALL ( 12 calls) v_of_rho : 0.42s CPU 0.42s WALL ( 13 calls) v_h : 0.03s CPU 0.04s WALL ( 13 calls) v_xc : 0.39s CPU 0.38s WALL ( 13 calls) newd : 7.01s CPU 8.68s WALL ( 13 calls) mix_rho : 0.30s CPU 0.29s WALL ( 12 calls) Called by c_bands: init_us_2 : 2.36s CPU 2.49s WALL ( 750 calls) cegterg : 366.80s CPU 368.23s WALL ( 360 calls) Called by sum_band: sum_band:bec : 1.24s CPU 1.24s WALL ( 360 calls) addusdens : 2.09s CPU 3.30s WALL ( 12 calls) Called by *egterg: h_psi : 248.76s CPU 249.87s WALL ( 1687 calls) s_psi : 18.00s CPU 17.95s WALL ( 1687 calls) g_psi : 0.77s CPU 0.79s WALL ( 1297 calls) cdiaghg : 41.19s CPU 41.80s WALL ( 1657 calls) cegterg:over : 20.39s CPU 20.30s WALL ( 1297 calls) cegterg:upda : 23.41s CPU 23.40s WALL ( 1297 calls) cegterg:last : 6.98s CPU 6.94s WALL ( 360 calls) cdiaghg:chol : 2.45s CPU 2.59s WALL ( 1657 calls) cdiaghg:inve : 2.08s CPU 2.04s WALL ( 1657 calls) cdiaghg:para : 3.46s CPU 3.54s WALL ( 3314 calls) Called by h_psi: h_psi:vloc : 198.09s CPU 199.14s WALL ( 1687 calls) h_psi:vnl : 48.50s CPU 48.50s WALL ( 1687 calls) add_vuspsi : 26.04s CPU 26.04s WALL ( 1687 calls) General routines calbec : 30.13s CPU 30.18s WALL ( 2047 calls) fft : 0.87s CPU 0.84s WALL ( 387 calls) ffts : 0.06s CPU 0.07s WALL ( 100 calls) fftw : 214.56s CPU 215.59s WALL ( 529952 calls) interpolate : 0.29s CPU 0.29s WALL ( 100 calls) Parallel routines fft_scatter : 56.76s CPU 57.13s WALL ( 530439 calls) PWSCF : 8m23.64s CPU 8m33.45s WALL This run was terminated on: 19:23:58 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=