Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:12:53 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 26 7 2054 900 141 Max 46 27 8 2059 917 147 Sum 3241 1881 549 148149 65505 10377 bravais-lattice index = 14 lattice parameter (alat) = 11.3073 a.u. unit-cell volume = 1504.1692 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 11.307274 celldm(2)= 1.000000 celldm(3)= 1.178230 celldm(4)= 0.278222 celldm(5)= 0.278222 celldm(6)= -0.189749 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.189749 0.981833 0.000000 ) a(3) = ( 0.327809 0.397227 1.059706 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.193260 -0.381783 ) b(2) = ( 0.000000 1.018503 -0.381783 ) b(3) = ( 0.000000 0.000000 0.943658 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) N 5.00 14.00670 N( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 51 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2359145), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4718289), wk = 0.0100000 k( 4) = ( 0.0000000 0.2037007 -0.0763565), wk = 0.0200000 k( 5) = ( 0.0000000 0.2037007 0.1595579), wk = 0.0200000 k( 6) = ( 0.0000000 0.2037007 -0.5481854), wk = 0.0200000 k( 7) = ( 0.0000000 0.2037007 -0.3122710), wk = 0.0200000 k( 8) = ( 0.0000000 0.4074014 -0.1527131), wk = 0.0200000 k( 9) = ( 0.0000000 0.4074014 0.0832014), wk = 0.0200000 k( 10) = ( 0.0000000 0.4074014 -0.6245420), wk = 0.0200000 k( 11) = ( 0.0000000 0.4074014 -0.3886275), wk = 0.0200000 k( 12) = ( 0.2000000 0.0386519 -0.0763565), wk = 0.0200000 k( 13) = ( 0.2000000 0.0386519 0.1595579), wk = 0.0200000 k( 14) = ( 0.2000000 0.0386519 -0.5481854), wk = 0.0200000 k( 15) = ( 0.2000000 0.0386519 -0.3122710), wk = 0.0200000 k( 16) = ( 0.2000000 0.2423526 -0.1527131), wk = 0.0200000 k( 17) = ( 0.2000000 0.2423526 0.0832014), wk = 0.0200000 k( 18) = ( 0.2000000 0.2423526 -0.6245420), wk = 0.0200000 k( 19) = ( 0.2000000 0.2423526 -0.3886275), wk = 0.0200000 k( 20) = ( 0.2000000 0.4460533 -0.2290696), wk = 0.0200000 k( 21) = ( 0.2000000 0.4460533 0.0068449), wk = 0.0200000 k( 22) = ( 0.2000000 0.4460533 -0.7008985), wk = 0.0200000 k( 23) = ( 0.2000000 0.4460533 -0.4649840), wk = 0.0200000 k( 24) = ( 0.2000000 -0.3687494 0.0763565), wk = 0.0200000 k( 25) = ( 0.2000000 -0.3687494 0.3122710), wk = 0.0200000 k( 26) = ( 0.2000000 -0.3687494 -0.3954724), wk = 0.0200000 k( 27) = ( 0.2000000 -0.3687494 -0.1595579), wk = 0.0200000 k( 28) = ( 0.2000000 -0.1650488 -0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.1650488 0.2359145), wk = 0.0200000 k( 30) = ( 0.2000000 -0.1650488 -0.4718289), wk = 0.0200000 k( 31) = ( 0.2000000 -0.1650488 -0.2359145), wk = 0.0200000 k( 32) = ( 0.4000000 0.0773039 -0.1527131), wk = 0.0200000 k( 33) = ( 0.4000000 0.0773039 0.0832014), wk = 0.0200000 k( 34) = ( 0.4000000 0.0773039 -0.6245420), wk = 0.0200000 k( 35) = ( 0.4000000 0.0773039 -0.3886275), wk = 0.0200000 k( 36) = ( 0.4000000 0.2810046 -0.2290696), wk = 0.0200000 k( 37) = ( 0.4000000 0.2810046 0.0068449), wk = 0.0200000 k( 38) = ( 0.4000000 0.2810046 -0.7008985), wk = 0.0200000 k( 39) = ( 0.4000000 0.2810046 -0.4649840), wk = 0.0200000 k( 40) = ( 0.4000000 0.4847053 -0.3054261), wk = 0.0200000 k( 41) = ( 0.4000000 0.4847053 -0.0695117), wk = 0.0200000 k( 42) = ( 0.4000000 0.4847053 -0.7772550), wk = 0.0200000 k( 43) = ( 0.4000000 0.4847053 -0.5413406), wk = 0.0200000 k( 44) = ( 0.4000000 -0.3300975 0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.3300975 0.2359145), wk = 0.0200000 k( 46) = ( 0.4000000 -0.3300975 -0.4718289), wk = 0.0200000 k( 47) = ( 0.4000000 -0.3300975 -0.2359145), wk = 0.0200000 k( 48) = ( 0.4000000 -0.1263968 -0.0763565), wk = 0.0200000 k( 49) = ( 0.4000000 -0.1263968 0.1595579), wk = 0.0200000 k( 50) = ( 0.4000000 -0.1263968 -0.5481854), wk = 0.0200000 k( 51) = ( 0.4000000 -0.1263968 -0.3122710), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0200000 k( 12) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0200000 k( 13) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0200000 k( 14) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0200000 k( 15) = ( 0.2000000 0.0000000 -0.2500000), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0200000 k( 18) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 19) = ( 0.2000000 0.2000000 -0.2500000), wk = 0.0200000 k( 20) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0200000 k( 21) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0200000 k( 22) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0200000 k( 23) = ( 0.2000000 0.4000000 -0.2500000), wk = 0.0200000 k( 24) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0200000 k( 25) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0200000 k( 26) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 27) = ( 0.2000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 28) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0200000 k( 30) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 31) = ( 0.2000000 -0.2000000 -0.2500000), wk = 0.0200000 k( 32) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0200000 k( 33) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0200000 k( 34) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0200000 k( 35) = ( 0.4000000 0.0000000 -0.2500000), wk = 0.0200000 k( 36) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0200000 k( 37) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0200000 k( 38) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0200000 k( 39) = ( 0.4000000 0.2000000 -0.2500000), wk = 0.0200000 k( 40) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0200000 k( 41) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0200000 k( 42) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 k( 43) = ( 0.4000000 0.4000000 -0.2500000), wk = 0.0200000 k( 44) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0200000 k( 46) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 47) = ( 0.4000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 48) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0200000 k( 49) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0200000 k( 50) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 51) = ( 0.4000000 -0.2000000 -0.2500000), wk = 0.0200000 Dense grid: 148149 G-vectors FFT dimensions: ( 72, 72, 80) Smooth grid: 65505 G-vectors FFT dimensions: ( 50, 50, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 232, 82) NL pseudopotentials 0.51 Mb ( 116, 288) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2059) G-vector shells 0.02 Mb ( 2025) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.16 Mb ( 232, 328) Each subspace H/S matrix 0.04 Mb ( 54, 54) Each matrix 0.72 Mb ( 288, 2, 82) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 67.99978, renormalised to 68.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 10.3 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 34.6 secs total energy = -270.70498813 Ry Harris-Foulkes estimate = -272.37782177 Ry estimated scf accuracy < 2.25039141 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-03, avg # of iterations = 4.0 total cpu time spent up to now is 60.0 secs total energy = -270.87164206 Ry Harris-Foulkes estimate = -272.87202966 Ry estimated scf accuracy < 4.65036317 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-03, avg # of iterations = 3.0 total cpu time spent up to now is 82.9 secs total energy = -271.77785505 Ry Harris-Foulkes estimate = -271.88903634 Ry estimated scf accuracy < 0.30555162 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-04, avg # of iterations = 2.1 total cpu time spent up to now is 98.9 secs total energy = -271.81082261 Ry Harris-Foulkes estimate = -271.82721488 Ry estimated scf accuracy < 0.03607459 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-05, avg # of iterations = 5.1 total cpu time spent up to now is 125.4 secs total energy = -271.82303294 Ry Harris-Foulkes estimate = -271.83781347 Ry estimated scf accuracy < 0.04765912 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-05, avg # of iterations = 2.0 total cpu time spent up to now is 141.7 secs total energy = -271.82801618 Ry Harris-Foulkes estimate = -271.82916732 Ry estimated scf accuracy < 0.00338659 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-06, avg # of iterations = 5.3 total cpu time spent up to now is 165.5 secs total energy = -271.82895471 Ry Harris-Foulkes estimate = -271.82904356 Ry estimated scf accuracy < 0.00020030 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-07, avg # of iterations = 2.3 total cpu time spent up to now is 183.6 secs total energy = -271.82898782 Ry Harris-Foulkes estimate = -271.82901476 Ry estimated scf accuracy < 0.00006168 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.07E-08, avg # of iterations = 3.0 total cpu time spent up to now is 201.7 secs total energy = -271.82900143 Ry Harris-Foulkes estimate = -271.82900302 Ry estimated scf accuracy < 0.00000518 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.62E-09, avg # of iterations = 3.0 total cpu time spent up to now is 221.4 secs total energy = -271.82900228 Ry Harris-Foulkes estimate = -271.82900288 Ry estimated scf accuracy < 0.00000205 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-09, avg # of iterations = 1.3 total cpu time spent up to now is 236.5 secs total energy = -271.82900233 Ry Harris-Foulkes estimate = -271.82900252 Ry estimated scf accuracy < 0.00000081 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-09, avg # of iterations = 3.0 total cpu time spent up to now is 254.8 secs total energy = -271.82900246 Ry Harris-Foulkes estimate = -271.82900250 Ry estimated scf accuracy < 0.00000011 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-10, avg # of iterations = 3.0 total cpu time spent up to now is 274.5 secs total energy = -271.82900249 Ry Harris-Foulkes estimate = -271.82900249 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-11, avg # of iterations = 2.0 total cpu time spent up to now is 292.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8207 PWs) bands (ev): -18.6084 -18.6084 -18.4570 -18.4570 -16.9238 -16.9238 -16.9166 -16.9166 -14.1576 -14.1576 -14.1524 -14.1524 -11.6037 -11.6037 -11.4430 -11.4430 -8.3524 -8.3524 -8.0618 -8.0618 -7.0719 -7.0719 -6.4103 -6.4103 -4.0042 -4.0042 -3.9757 -3.9757 -3.8272 -3.8272 -3.3705 -3.3705 -2.9652 -2.9652 -2.5797 -2.5797 -2.0938 -2.0938 -1.8003 -1.8003 -1.5347 -1.5347 -1.5256 -1.5256 -0.8393 -0.8393 -0.6974 -0.6974 -0.1464 -0.1464 0.3299 0.3299 0.4414 0.4414 0.6563 0.6563 0.8122 0.8122 0.9681 0.9681 1.8325 1.8325 1.9587 1.9587 2.1902 2.1902 2.2067 2.2067 4.5583 4.5583 4.9898 4.9898 6.1229 6.1229 6.2894 6.2894 7.0437 7.0437 7.4061 7.4061 7.7355 7.7355 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 0.0000 0.0000 k = 0.0000 0.0000 0.2359 ( 8184 PWs) bands (ev): -18.5869 -18.5868 -18.4799 -18.4798 -16.9227 -16.9227 -16.9177 -16.9176 -14.1568 -14.1568 -14.1532 -14.1532 -11.5800 -11.5800 -11.4664 -11.4664 -8.3120 -8.3119 -8.1083 -8.1080 -6.9806 -6.9785 -6.5173 -6.5149 -3.9516 -3.9503 -3.9392 -3.9364 -3.7773 -3.7737 -3.3772 -3.3732 -3.0946 -3.0879 -2.7488 -2.7468 -1.9938 -1.9919 -1.7854 -1.7816 -1.4338 -1.4283 -1.4182 -1.4160 -0.9335 -0.9320 -0.8447 -0.8429 -0.0787 -0.0781 0.2685 0.2692 0.4961 0.4972 0.6495 0.6504 0.7975 0.8014 0.9070 0.9107 1.9020 1.9055 1.9666 1.9738 2.2265 2.2271 2.2427 2.2451 4.5816 4.5854 4.8929 4.8963 6.1203 6.1216 6.2279 6.2280 7.0971 7.1021 7.3570 7.3615 7.8131 7.8133 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 0.0000 0.0000 k = 0.0000 0.0000-0.4718 ( 8204 PWs) bands (ev): -18.5340 -18.5340 -18.5340 -18.5340 -16.9202 -16.9202 -16.9201 -16.9201 -14.1551 -14.1551 -14.1551 -14.1551 -11.5230 -11.5230 -11.5230 -11.5230 -8.2128 -8.2128 -8.2125 -8.2125 -6.7561 -6.7561 -6.7530 -6.7530 -3.9112 -3.9112 -3.9110 -3.9110 -3.5550 -3.5550 -3.5539 -3.5539 -3.0400 -3.0400 -3.0391 -3.0391 -1.8430 -1.8430 -1.8404 -1.8404 -1.2091 -1.2091 -1.2050 -1.2050 -1.1201 -1.1201 -1.1178 -1.1178 0.1036 0.1036 0.1041 0.1041 0.5918 0.5918 0.5949 0.5949 0.8146 0.8146 0.8207 0.8207 1.9776 1.9776 1.9847 1.9847 2.2691 2.2691 2.2705 2.2705 4.7023 4.7023 4.7072 4.7072 6.1435 6.1435 6.1436 6.1436 7.2360 7.2360 7.2425 7.2425 7.9345 7.9354 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 0.0000 0.0000 k = 0.0000 0.2037-0.0764 ( 8191 PWs) bands (ev): -18.5959 -18.5959 -18.4609 -18.4609 -16.9381 -16.9380 -16.9143 -16.9142 -14.1694 -14.1692 -14.1555 -14.1554 -11.5942 -11.5941 -11.4405 -11.4404 -8.3220 -8.3217 -8.0721 -8.0719 -7.0259 -7.0257 -6.4472 -6.4465 -4.0543 -4.0407 -3.8898 -3.8789 -3.7910 -3.7863 -3.3485 -3.3427 -3.0397 -3.0363 -2.7159 -2.7106 -1.9999 -1.9932 -1.8068 -1.8019 -1.5586 -1.5546 -1.3961 -1.3910 -0.9308 -0.9263 -0.7858 -0.7803 -0.0891 -0.0880 0.2492 0.2528 0.4503 0.4542 0.6389 0.6431 0.8280 0.8316 0.9207 0.9226 1.8035 1.8063 1.9660 1.9751 2.1765 2.1884 2.2577 2.2673 4.5809 4.5839 4.9626 4.9654 6.0888 6.0931 6.2442 6.2485 7.0315 7.0379 7.4828 7.4895 7.7200 7.7272 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 0.0000 0.0000 k = 0.0000 0.2037 0.1596 ( 8177 PWs) bands (ev): -18.5861 -18.5860 -18.4717 -18.4717 -16.9345 -16.9343 -16.9168 -16.9167 -14.1681 -14.1679 -14.1585 -14.1584 -11.5644 -11.5643 -11.4708 -11.4707 -8.2966 -8.2963 -8.1020 -8.1016 -6.9770 -6.9749 -6.5077 -6.5058 -4.0137 -4.0027 -3.8352 -3.8299 -3.7926 -3.7865 -3.3608 -3.3560 -3.1476 -3.1430 -2.6486 -2.6454 -2.0025 -1.9984 -1.8306 -1.8291 -1.5299 -1.5283 -1.3711 -1.3670 -1.0238 -1.0217 -0.7407 -0.7385 -0.1299 -0.1286 0.2946 0.2972 0.5438 0.5477 0.6072 0.6104 0.7624 0.7659 0.8935 0.8989 1.8552 1.8595 1.9740 1.9775 2.1539 2.1653 2.2607 2.2692 4.5916 4.5929 4.9419 4.9439 6.1040 6.1083 6.1650 6.1673 7.0841 7.0877 7.3909 7.3915 7.7809 7.7832 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 0.0000 0.0000 k = 0.0000 0.2037-0.5482 ( 8183 PWs) bands (ev): -18.5440 -18.5439 -18.5150 -18.5150 -16.9335 -16.9334 -16.9181 -16.9180 -14.1664 -14.1663 -14.1598 -14.1597 -11.5307 -11.5307 -11.5031 -11.5030 -8.2180 -8.2178 -8.1848 -8.1844 -6.7983 -6.7956 -6.7027 -6.7004 -4.0066 -4.0012 -3.8259 -3.8229 -3.5743 -3.5688 -3.4718 -3.4639 -3.1562 -3.1528 -2.8662 -2.8641 -1.9285 -1.9210 -1.8843 -1.8803 -1.3819 -1.3792 -1.2567 -1.2532 -1.0906 -1.0888 -0.9111 -0.9098 -0.0392 -0.0369 0.2328 0.2345 0.4598 0.4617 0.6560 0.6613 0.7286 0.7334 0.9206 0.9266 1.9332 1.9405 1.9662 1.9734 2.1985 2.2043 2.2958 2.2988 4.6680 4.6712 4.7848 4.7885 6.0870 6.0896 6.1838 6.1870 7.1759 7.1823 7.3638 7.3678 7.8080 7.8108 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 0.0000 0.0000 k = 0.0000 0.2037-0.3123 ( 8187 PWs) bands (ev): -18.5677 -18.5677 -18.4904 -18.4904 -16.9374 -16.9374 -16.9152 -16.9152 -14.1683 -14.1682 -14.1563 -14.1562 -11.5792 -11.5791 -11.4541 -11.4541 -8.2783 -8.2780 -8.1205 -8.1201 -6.9177 -6.9158 -6.5732 -6.5705 -4.0464 -4.0386 -3.8447 -3.8437 -3.6797 -3.6711 -3.3560 -3.3495 -3.0731 -3.0684 -2.9237 -2.9221 -2.0103 -2.0036 -1.7910 -1.7888 -1.4216 -1.4167 -1.2304 -1.2266 -1.0736 -1.0726 -0.9103 -0.9084 0.0528 0.0550 0.1304 0.1332 0.3924 0.3960 0.6791 0.6819 0.7666 0.7684 0.9616 0.9638 1.8640 1.8682 1.9767 1.9865 2.2277 2.2344 2.2922 2.2946 4.6312 4.6361 4.8319 4.8360 6.0770 6.0798 6.2565 6.2593 7.0903 7.0975 7.4980 7.5013 7.7339 7.7386 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 0.0000 0.0000 k = 0.0000 0.4074-0.1527 ( 8189 PWs) bands (ev): -18.5727 -18.5727 -18.4700 -18.4700 -16.9569 -16.9569 -16.9149 -16.9149 -14.1850 -14.1849 -14.1633 -14.1633 -11.5788 -11.5787 -11.4369 -11.4368 -8.2646 -8.2644 -8.0953 -8.0951 -6.9332 -6.9332 -6.5238 -6.5233 -4.1273 -4.1227 -3.7721 -3.7715 -3.6593 -3.6513 -3.2640 -3.2578 -3.1637 -3.1570 -2.9275 -2.9218 -1.8680 -1.8631 -1.8215 -1.8202 -1.5038 -1.5005 -1.2912 -1.2875 -1.0937 -1.0899 -0.9356 -0.9323 0.0254 0.0278 0.1273 0.1314 0.4878 0.4923 0.6117 0.6174 0.7397 0.7446 0.9226 0.9245 1.7615 1.7632 2.0467 2.0541 2.1823 2.1872 2.3019 2.3045 4.6281 4.6303 4.8845 4.8865 6.0477 6.0503 6.1950 6.1973 7.0079 7.0119 7.4523 7.4575 7.6562 7.6620 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 0.0000 0.0000 k = 0.0000 0.4074 0.0832 ( 8183 PWs) bands (ev): -18.5680 -18.5679 -18.4754 -18.4753 -16.9530 -16.9529 -16.9174 -16.9173 -14.1836 -14.1835 -14.1671 -14.1670 -11.5555 -11.5553 -11.4602 -11.4600 -8.2535 -8.2533 -8.1089 -8.1085 -6.9142 -6.9126 -6.5540 -6.5525 -4.0999 -4.0954 -3.7998 -3.7956 -3.6121 -3.6078 -3.3152 -3.3078 -3.1881 -3.1853 -2.7372 -2.7312 -1.9717 -1.9675 -1.8864 -1.8837 -1.5189 -1.5131 -1.3951 -1.3906 -1.0931 -1.0908 -0.7496 -0.7476 -0.1182 -0.1165 0.2602 0.2635 0.4604 0.4638 0.6209 0.6250 0.7371 0.7398 0.9297 0.9339 1.7973 1.8086 1.9979 2.0142 2.1523 2.1593 2.2866 2.2967 4.6265 4.6280 4.9113 4.9134 6.0394 6.0438 6.1774 6.1809 7.0610 7.0653 7.4762 7.4777 7.6328 7.6358 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 0.0000 0.0000 k = 0.0000 0.4074-0.6245 ( 8185 PWs) bands (ev): -18.5456 -18.5456 -18.4986 -18.4986 -16.9500 -16.9499 -16.9198 -16.9198 -14.1811 -14.1811 -14.1706 -14.1706 -11.5306 -11.5306 -11.4837 -11.4837 -8.2176 -8.2175 -8.1475 -8.1472 -6.8235 -6.8224 -6.6576 -6.6568 -4.0910 -4.0881 -3.7956 -3.7950 -3.5056 -3.5028 -3.3547 -3.3475 -3.2006 -3.1976 -2.7190 -2.7172 -2.0255 -2.0191 -1.9325 -1.9287 -1.5304 -1.5273 -1.4462 -1.4440 -1.0033 -1.0023 -0.7336 -0.7332 -0.1498 -0.1483 0.2455 0.2459 0.4171 0.4180 0.6555 0.6570 0.7708 0.7720 0.9330 0.9360 1.8848 1.8921 1.9291 1.9368 2.1611 2.1647 2.3008 2.3029 4.6549 4.6558 4.8598 4.8610 6.0087 6.0102 6.2349 6.2374 7.1769 7.1812 7.4076 7.4097 7.6866 7.6892 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 0.0000 0.0000 k = 0.0000 0.4074-0.3886 ( 8196 PWs) bands (ev): -18.5541 -18.5540 -18.4895 -18.4894 -16.9544 -16.9544 -16.9169 -16.9168 -14.1834 -14.1834 -14.1660 -14.1659 -11.5648 -11.5646 -11.4497 -11.4496 -8.2371 -8.2368 -8.1256 -8.1254 -6.8622 -6.8606 -6.6102 -6.6080 -4.1172 -4.1141 -3.7723 -3.7690 -3.5743 -3.5680 -3.3146 -3.3079 -3.1300 -3.1243 -2.9276 -2.9225 -1.9596 -1.9513 -1.8406 -1.8378 -1.5152 -1.5105 -1.3416 -1.3393 -1.0110 -1.0101 -0.9039 -0.9004 -0.0521 -0.0482 0.1959 0.1986 0.3845 0.3900 0.6747 0.6762 0.7637 0.7673 0.9307 0.9324 1.8009 1.8102 2.0114 2.0235 2.1943 2.2016 2.3002 2.3110 4.6665 4.6687 4.8251 4.8269 6.0160 6.0182 6.2488 6.2526 7.0954 7.1003 7.4079 7.4115 7.6812 7.6863 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 0.0000 0.0000 k = 0.2000 0.0387-0.0764 ( 8191 PWs) bands (ev): -18.5959 -18.5959 -18.4609 -18.4609 -16.9381 -16.9380 -16.9143 -16.9142 -14.1694 -14.1692 -14.1555 -14.1554 -11.5942 -11.5941 -11.4405 -11.4404 -8.3220 -8.3217 -8.0721 -8.0719 -7.0259 -7.0257 -6.4472 -6.4465 -4.0543 -4.0407 -3.8898 -3.8789 -3.7910 -3.7863 -3.3485 -3.3427 -3.0397 -3.0363 -2.7159 -2.7106 -1.9999 -1.9932 -1.8068 -1.8019 -1.5586 -1.5546 -1.3961 -1.3910 -0.9308 -0.9263 -0.7858 -0.7803 -0.0891 -0.0880 0.2492 0.2528 0.4503 0.4542 0.6389 0.6431 0.8280 0.8316 0.9207 0.9226 1.8035 1.8063 1.9660 1.9751 2.1765 2.1884 2.2577 2.2672 4.5809 4.5839 4.9626 4.9654 6.0888 6.0931 6.2442 6.2485 7.0315 7.0379 7.4828 7.4895 7.7200 7.7276 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 0.0000 0.0000 k = 0.2000 0.0387 0.1596 ( 8177 PWs) bands (ev): -18.5861 -18.5860 -18.4717 -18.4717 -16.9345 -16.9343 -16.9168 -16.9167 -14.1681 -14.1679 -14.1585 -14.1584 -11.5644 -11.5643 -11.4708 -11.4707 -8.2966 -8.2963 -8.1020 -8.1016 -6.9770 -6.9749 -6.5077 -6.5058 -4.0137 -4.0027 -3.8352 -3.8299 -3.7926 -3.7865 -3.3608 -3.3560 -3.1476 -3.1430 -2.6486 -2.6454 -2.0025 -1.9984 -1.8306 -1.8291 -1.5299 -1.5283 -1.3711 -1.3670 -1.0238 -1.0217 -0.7407 -0.7385 -0.1299 -0.1285 0.2946 0.2972 0.5438 0.5477 0.6072 0.6104 0.7624 0.7659 0.8935 0.8989 1.8552 1.8595 1.9740 1.9775 2.1539 2.1653 2.2607 2.2692 4.5916 4.5929 4.9419 4.9439 6.1040 6.1083 6.1650 6.1673 7.0841 7.0877 7.3909 7.3915 7.7810 7.7832 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 0.0000 0.0000 k = 0.2000 0.0387-0.5482 ( 8183 PWs) bands (ev): -18.5440 -18.5439 -18.5150 -18.5150 -16.9335 -16.9334 -16.9181 -16.9180 -14.1664 -14.1663 -14.1598 -14.1597 -11.5307 -11.5307 -11.5031 -11.5030 -8.2180 -8.2178 -8.1848 -8.1844 -6.7983 -6.7956 -6.7027 -6.7004 -4.0066 -4.0012 -3.8259 -3.8229 -3.5743 -3.5688 -3.4718 -3.4639 -3.1562 -3.1528 -2.8662 -2.8641 -1.9285 -1.9210 -1.8843 -1.8803 -1.3819 -1.3792 -1.2567 -1.2532 -1.0906 -1.0888 -0.9111 -0.9098 -0.0392 -0.0369 0.2328 0.2345 0.4598 0.4617 0.6560 0.6613 0.7286 0.7334 0.9206 0.9266 1.9332 1.9405 1.9662 1.9733 2.1985 2.2043 2.2958 2.2988 4.6680 4.6712 4.7848 4.7885 6.0870 6.0896 6.1838 6.1870 7.1759 7.1823 7.3638 7.3678 7.8077 7.8108 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 0.0000 0.0000 k = 0.2000 0.0387-0.3123 ( 8187 PWs) bands (ev): -18.5677 -18.5676 -18.4904 -18.4904 -16.9374 -16.9374 -16.9152 -16.9152 -14.1683 -14.1682 -14.1563 -14.1562 -11.5792 -11.5791 -11.4541 -11.4541 -8.2783 -8.2780 -8.1205 -8.1201 -6.9177 -6.9158 -6.5732 -6.5705 -4.0464 -4.0386 -3.8447 -3.8437 -3.6797 -3.6711 -3.3560 -3.3495 -3.0731 -3.0684 -2.9237 -2.9221 -2.0103 -2.0036 -1.7910 -1.7888 -1.4216 -1.4167 -1.2304 -1.2266 -1.0736 -1.0726 -0.9103 -0.9084 0.0528 0.0550 0.1304 0.1332 0.3924 0.3960 0.6791 0.6819 0.7666 0.7684 0.9616 0.9638 1.8640 1.8682 1.9767 1.9865 2.2277 2.2344 2.2922 2.2946 4.6312 4.6361 4.8319 4.8360 6.0770 6.0798 6.2565 6.2593 7.0903 7.0975 7.4980 7.5014 7.7345 7.7386 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 0.0000 0.0000 k = 0.2000 0.2424-0.1527 ( 8201 PWs) bands (ev): -18.5818 -18.5817 -18.4661 -18.4661 -16.9404 -16.9403 -16.9248 -16.9248 -14.1772 -14.1772 -14.1617 -14.1617 -11.5954 -11.5954 -11.4258 -11.4258 -8.2631 -8.2630 -8.1107 -8.1107 -7.0068 -7.0066 -6.4490 -6.4480 -4.0498 -4.0486 -3.8870 -3.8840 -3.6856 -3.6831 -3.3861 -3.3760 -3.0095 -3.0062 -2.8381 -2.8370 -1.9507 -1.9451 -1.8974 -1.8912 -1.5466 -1.5446 -1.3915 -1.3862 -0.8747 -0.8742 -0.8443 -0.8435 0.0522 0.0527 0.1753 0.1757 0.4717 0.4724 0.5777 0.5807 0.7914 0.7928 0.8510 0.8550 1.8054 1.8110 1.9015 1.9123 2.2488 2.2510 2.2864 2.2955 4.6276 4.6327 4.9119 4.9143 6.1516 6.1518 6.1713 6.1767 7.2486 7.2514 7.2711 7.2711 7.6928 7.7206 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 0.0000 0.0000 k = 0.2000 0.2424 0.0832 ( 8184 PWs) bands (ev): -18.5814 -18.5814 -18.4668 -18.4668 -16.9333 -16.9332 -16.9304 -16.9304 -14.1800 -14.1800 -14.1618 -14.1618 -11.5559 -11.5559 -11.4665 -11.4664 -8.2571 -8.2571 -8.1189 -8.1185 -6.9835 -6.9812 -6.4815 -6.4801 -3.9689 -3.9648 -3.9265 -3.9259 -3.6800 -3.6786 -3.4073 -3.4003 -3.1286 -3.1272 -2.6742 -2.6739 -1.9184 -1.9129 -1.8489 -1.8433 -1.6049 -1.6044 -1.4596 -1.4583 -0.8793 -0.8784 -0.8366 -0.8365 -0.0606 -0.0598 0.2854 0.2881 0.4466 0.4470 0.6277 0.6278 0.6826 0.6838 0.9579 0.9627 1.8248 1.8289 1.9664 1.9753 2.1511 2.1546 2.2552 2.2652 4.6075 4.6103 4.9586 4.9600 6.0618 6.0674 6.1513 6.1520 7.0856 7.0900 7.3196 7.3211 7.8145 7.8167 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 0.0000 0.0000 k = 0.2000 0.2424-0.6245 ( 8161 PWs) bands (ev): -18.5482 -18.5481 -18.5018 -18.5017 -16.9409 -16.9408 -16.9213 -16.9212 -14.1768 -14.1768 -14.1665 -14.1664 -11.5315 -11.5314 -11.4887 -11.4887 -8.2137 -8.2135 -8.1698 -8.1693 -6.8190 -6.8158 -6.6662 -6.6639 -4.0188 -4.0166 -3.8327 -3.8325 -3.5129 -3.5104 -3.4506 -3.4505 -3.2332 -3.2258 -2.7786 -2.7780 -1.9597 -1.9559 -1.8278 -1.8217 -1.3795 -1.3769 -1.2955 -1.2915 -1.0536 -1.0517 -1.0108 -1.0104 -0.0702 -0.0687 0.2511 0.2550 0.4312 0.4349 0.6013 0.6022 0.7152 0.7164 0.9621 0.9653 1.9215 1.9295 1.9564 1.9574 2.1393 2.1451 2.3101 2.3151 4.6592 4.6594 4.8632 4.8640 6.0368 6.0422 6.1665 6.1695 7.1546 7.1595 7.3710 7.3720 7.7728 7.7749 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 0.0000 0.0000 k = 0.2000 0.2424-0.3886 ( 8193 PWs) bands (ev): -18.5492 -18.5492 -18.5004 -18.5003 -16.9443 -16.9442 -16.9194 -16.9193 -14.1720 -14.1720 -14.1684 -14.1684 -11.5846 -11.5846 -11.4344 -11.4344 -8.2286 -8.2283 -8.1531 -8.1528 -6.8793 -6.8777 -6.5977 -6.5949 -4.0654 -4.0649 -3.8284 -3.8273 -3.5806 -3.5787 -3.3340 -3.3244 -3.0991 -3.0974 -3.0017 -2.9962 -1.9599 -1.9550 -1.8415 -1.8357 -1.3246 -1.3221 -1.2790 -1.2730 -1.0377 -1.0372 -1.0274 -1.0250 0.0187 0.0196 0.2014 0.2030 0.3719 0.3739 0.6811 0.6841 0.7201 0.7241 0.8769 0.8773 1.8848 1.8915 1.9026 1.9120 2.2626 2.2714 2.3191 2.3195 4.7191 4.7231 4.7805 4.7825 6.1053 6.1079 6.2031 6.2075 7.2404 7.2432 7.4630 7.4646 7.6871 7.6895 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 0.0000 0.0000 k = 0.2000 0.4461-0.2291 ( 8188 PWs) bands (ev): -18.5602 -18.5601 -18.4739 -18.4739 -16.9573 -16.9572 -16.9259 -16.9258 -14.1980 -14.1980 -14.1654 -14.1653 -11.5840 -11.5839 -11.4180 -11.4179 -8.2163 -8.2160 -8.1282 -8.1281 -6.9304 -6.9302 -6.5050 -6.5042 -4.1069 -4.1049 -3.8016 -3.7974 -3.5846 -3.5830 -3.3435 -3.3318 -3.0500 -3.0423 -2.9689 -2.9645 -1.8792 -1.8754 -1.8621 -1.8584 -1.6083 -1.6054 -1.3300 -1.3271 -0.9947 -0.9916 -0.9260 -0.9236 0.0083 0.0106 0.1868 0.1913 0.4351 0.4419 0.5796 0.5845 0.7193 0.7220 0.9115 0.9143 1.7563 1.7637 1.9496 1.9575 2.2544 2.2635 2.3170 2.3269 4.6875 4.6908 4.8371 4.8390 6.0501 6.0530 6.1874 6.1896 7.0943 7.0948 7.4560 7.4605 7.6139 7.6183 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 0.0000 0.0000 k = 0.2000 0.4461 0.0068 ( 8181 PWs) bands (ev): -18.5610 -18.5610 -18.4728 -18.4728 -16.9521 -16.9521 -16.9311 -16.9311 -14.1974 -14.1973 -14.1678 -14.1678 -11.5472 -11.5471 -11.4552 -11.4551 -8.2084 -8.2080 -8.1325 -8.1321 -6.9234 -6.9215 -6.5211 -6.5198 -4.0580 -4.0551 -3.8755 -3.8686 -3.5315 -3.5276 -3.3804 -3.3669 -3.1179 -3.1143 -2.8157 -2.8101 -1.9728 -1.9655 -1.8289 -1.8259 -1.6311 -1.6272 -1.3589 -1.3556 -1.0771 -1.0757 -0.8009 -0.7986 0.0377 0.0413 0.1595 0.1632 0.3616 0.3670 0.6498 0.6513 0.6899 0.6926 0.9805 0.9813 1.8149 1.8215 1.9513 1.9608 2.1941 2.1999 2.2714 2.2799 4.6481 4.6514 4.8747 4.8760 5.9656 5.9688 6.2142 6.2164 6.9965 6.9980 7.4677 7.4738 7.6466 7.6513 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 0.0000 0.0000 k = 0.2000 0.4461-0.7009 ( 8166 PWs) bands (ev): -18.5407 -18.5407 -18.4944 -18.4943 -16.9523 -16.9522 -16.9288 -16.9288 -14.1890 -14.1890 -14.1790 -14.1789 -11.5223 -11.5222 -11.4782 -11.4781 -8.2016 -8.2012 -8.1449 -8.1446 -6.8119 -6.8095 -6.6501 -6.6485 -4.0556 -4.0529 -3.8374 -3.8354 -3.4817 -3.4790 -3.3724 -3.3693 -3.1962 -3.1910 -2.7525 -2.7508 -2.0093 -2.0017 -1.8619 -1.8591 -1.5151 -1.5085 -1.3634 -1.3596 -1.0994 -1.0964 -0.8671 -0.8642 -0.0820 -0.0806 0.2088 0.2128 0.4606 0.4639 0.6069 0.6106 0.7219 0.7268 0.9057 0.9062 1.8905 1.9033 1.9282 1.9380 2.1430 2.1496 2.2974 2.3034 4.6573 4.6594 4.8803 4.8819 5.9916 5.9951 6.1996 6.2020 7.1394 7.1418 7.3939 7.3986 7.7238 7.7259 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 0.0000 0.0000 k = 0.2000 0.4461-0.4650 ( 8196 PWs) bands (ev): -18.5390 -18.5389 -18.4965 -18.4964 -16.9571 -16.9570 -16.9240 -16.9239 -14.1916 -14.1915 -14.1746 -14.1745 -11.5724 -11.5723 -11.4276 -11.4275 -8.2110 -8.2106 -8.1392 -8.1390 -6.8327 -6.8312 -6.6215 -6.6190 -4.0894 -4.0888 -3.7830 -3.7820 -3.5686 -3.5656 -3.2949 -3.2873 -3.1690 -3.1642 -2.8700 -2.8667 -1.9717 -1.9652 -1.8479 -1.8440 -1.4941 -1.4918 -1.2769 -1.2737 -1.0854 -1.0807 -0.9689 -0.9667 -0.1090 -0.1070 0.2615 0.2639 0.4830 0.4849 0.6288 0.6351 0.7236 0.7254 0.7949 0.8012 1.7943 1.8086 1.9499 1.9648 2.2092 2.2200 2.3465 2.3558 4.7045 4.7069 4.8357 4.8384 6.0849 6.0881 6.1634 6.1683 7.2919 7.2932 7.3764 7.3809 7.6773 7.6808 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 0.0000 0.0000 k = 0.2000-0.3687 0.0764 ( 8190 PWs) bands (ev): -18.5638 -18.5637 -18.4709 -18.4709 -16.9602 -16.9600 -16.9211 -16.9210 -14.2017 -14.2016 -14.1629 -14.1628 -11.5751 -11.5750 -11.4280 -11.4278 -8.2675 -8.2669 -8.0799 -8.0796 -6.8984 -6.8979 -6.5415 -6.5411 -4.0968 -4.0883 -3.8033 -3.8005 -3.6343 -3.6228 -3.3270 -3.3185 -3.1042 -3.0997 -2.8692 -2.8616 -1.9217 -1.9150 -1.7917 -1.7887 -1.5469 -1.5398 -1.2792 -1.2768 -1.0604 -1.0567 -1.0145 -1.0098 -0.0909 -0.0883 0.1809 0.1875 0.4068 0.4147 0.6123 0.6168 0.7928 0.7982 0.9671 0.9696 1.7304 1.7409 1.9979 2.0085 2.1708 2.1825 2.3469 2.3568 4.6389 4.6417 4.8978 4.9023 5.9745 5.9781 6.2135 6.2175 7.0202 7.0247 7.5198 7.5279 7.6601 7.6669 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 0.0000 0.0000 k = 0.2000-0.3687 0.3123 ( 8192 PWs) bands (ev): -18.5503 -18.5502 -18.4842 -18.4842 -16.9556 -16.9555 -16.9272 -16.9272 -14.1978 -14.1978 -14.1667 -14.1666 -11.5496 -11.5495 -11.4529 -11.4528 -8.2313 -8.2307 -8.1114 -8.1111 -6.8595 -6.8577 -6.5926 -6.5908 -4.0709 -4.0647 -3.8464 -3.8407 -3.5293 -3.5176 -3.3700 -3.3604 -3.0387 -3.0293 -2.9596 -2.9522 -1.9394 -1.9341 -1.8677 -1.8661 -1.5519 -1.5445 -1.3727 -1.3703 -1.0352 -1.0309 -0.8840 -0.8808 0.0199 0.0228 0.1291 0.1324 0.3468 0.3537 0.6455 0.6479 0.7903 0.7954 0.9505 0.9530 1.7990 1.8038 1.9929 1.9957 2.2060 2.2118 2.2890 2.2898 4.6618 4.6641 4.8180 4.8222 5.9603 5.9621 6.2540 6.2570 7.0218 7.0267 7.4782 7.4864 7.6905 7.6948 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 0.0000 0.0000 k = 0.2000-0.3687-0.3955 ( 8180 PWs) bands (ev): -18.5320 -18.5319 -18.5031 -18.5030 -16.9503 -16.9502 -16.9318 -16.9318 -14.1863 -14.1863 -14.1799 -14.1798 -11.5152 -11.5151 -11.4864 -11.4863 -8.1940 -8.1936 -8.1495 -8.1492 -6.7838 -6.7832 -6.6797 -6.6792 -4.0460 -4.0407 -3.8504 -3.8449 -3.4929 -3.4853 -3.3652 -3.3538 -3.1185 -3.1142 -2.8364 -2.8316 -2.0140 -2.0075 -1.9321 -1.9284 -1.5183 -1.5114 -1.4559 -1.4513 -0.9851 -0.9817 -0.8180 -0.8143 -0.0499 -0.0478 0.1996 0.2033 0.4652 0.4684 0.6412 0.6461 0.7595 0.7650 0.8302 0.8359 1.8840 1.8924 1.9086 1.9127 2.1998 2.2098 2.2758 2.2797 4.6754 4.6787 4.8103 4.8132 6.0362 6.0366 6.2106 6.2129 7.2001 7.2055 7.3716 7.3754 7.7464 7.7500 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 0.0000 0.0000 k = 0.2000-0.3687-0.1596 ( 8189 PWs) bands (ev): -18.5534 -18.5532 -18.4820 -18.4819 -16.9566 -16.9564 -16.9240 -16.9239 -14.1952 -14.1951 -14.1711 -14.1711 -11.5584 -11.5583 -11.4439 -11.4436 -8.2497 -8.2491 -8.0986 -8.0982 -6.8555 -6.8539 -6.5985 -6.5967 -4.0761 -4.0684 -3.7987 -3.7967 -3.6128 -3.6053 -3.3150 -3.3065 -3.1431 -3.1398 -2.7887 -2.7824 -1.9655 -1.9577 -1.8882 -1.8827 -1.5233 -1.5200 -1.3803 -1.3791 -1.0277 -1.0235 -0.8914 -0.8868 -0.1474 -0.1458 0.2770 0.2826 0.4945 0.5003 0.6003 0.6057 0.7230 0.7286 0.8775 0.8825 1.7739 1.7875 1.9714 1.9832 2.1501 2.1621 2.3441 2.3523 4.6473 4.6502 4.8931 4.8969 6.0835 6.0872 6.1372 6.1396 7.1430 7.1468 7.5072 7.5086 7.6818 7.6874 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 0.0000 0.0000 k = 0.2000-0.1650-0.0000 ( 8215 PWs) bands (ev): -18.5863 -18.5862 -18.4625 -18.4625 -16.9481 -16.9479 -16.9142 -16.9141 -14.1859 -14.1857 -14.1550 -14.1550 -11.5809 -11.5808 -11.4423 -11.4421 -8.3198 -8.3192 -8.0584 -8.0580 -6.9676 -6.9673 -6.4961 -6.4956 -4.0480 -4.0299 -3.8720 -3.8671 -3.7665 -3.7512 -3.3048 -3.2942 -3.1079 -3.1018 -2.7477 -2.7385 -1.9798 -1.9699 -1.7680 -1.7652 -1.5268 -1.5182 -1.2824 -1.2778 -1.0939 -1.0899 -0.8628 -0.8546 -0.1359 -0.1338 0.2160 0.2213 0.4033 0.4083 0.6388 0.6448 0.8840 0.8907 0.9558 0.9563 1.7715 1.7795 1.9850 1.9896 2.1082 2.1255 2.3210 2.3310 4.5943 4.5965 4.9589 4.9633 6.0168 6.0224 6.2349 6.2398 6.9829 6.9887 7.5673 7.5749 7.7518 7.7675 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 0.0000 0.0000 k = 0.2000-0.1650 0.2359 ( 8183 PWs) bands (ev): -18.5685 -18.5684 -18.4809 -18.4809 -16.9435 -16.9433 -16.9195 -16.9194 -14.1813 -14.1811 -14.1595 -14.1594 -11.5603 -11.5602 -11.4623 -11.4622 -8.2816 -8.2810 -8.0971 -8.0966 -6.9044 -6.9025 -6.5729 -6.5708 -4.0110 -3.9953 -3.8728 -3.8703 -3.6915 -3.6753 -3.3456 -3.3387 -3.1033 -3.1005 -2.8132 -2.8085 -2.0236 -2.0154 -1.8235 -1.8212 -1.4878 -1.4826 -1.2801 -1.2760 -1.0732 -1.0693 -0.8448 -0.8398 -0.0820 -0.0796 0.2159 0.2211 0.4256 0.4311 0.6534 0.6588 0.8286 0.8347 0.8936 0.8997 1.8259 1.8327 1.9834 1.9892 2.1596 2.1730 2.2997 2.3058 4.6167 4.6207 4.8810 4.8859 6.0568 6.0612 6.2167 6.2192 7.0660 7.0718 7.5260 7.5289 7.7685 7.7776 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 0.0000 0.0000 k = 0.2000-0.1650-0.4718 ( 8178 PWs) bands (ev): -18.5250 -18.5249 -18.5249 -18.5249 -16.9319 -16.9319 -16.9318 -16.9318 -14.1703 -14.1703 -14.1702 -14.1702 -11.5110 -11.5110 -11.5109 -11.5109 -8.1895 -8.1895 -8.1889 -8.1889 -6.7450 -6.7450 -6.7422 -6.7422 -3.9280 -3.9280 -3.9190 -3.9190 -3.5110 -3.5110 -3.4977 -3.4977 -2.9808 -2.9808 -2.9749 -2.9749 -1.9792 -1.9792 -1.9710 -1.9710 -1.3811 -1.3811 -1.3757 -1.3757 -0.9213 -0.9213 -0.9150 -0.9150 0.0750 0.0750 0.0786 0.0786 0.5769 0.5769 0.5818 0.5818 0.8053 0.8053 0.8129 0.8129 1.9227 1.9228 1.9325 1.9325 2.2491 2.2491 2.2559 2.2559 4.7214 4.7214 4.7269 4.7269 6.1493 6.1493 6.1518 6.1518 7.2895 7.2895 7.2960 7.2960 7.8475 7.8520 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 0.0000 0.0000 k = 0.2000-0.1650-0.2359 ( 8183 PWs) bands (ev): -18.5685 -18.5684 -18.4809 -18.4809 -16.9435 -16.9433 -16.9195 -16.9194 -14.1813 -14.1811 -14.1595 -14.1594 -11.5603 -11.5602 -11.4623 -11.4622 -8.2816 -8.2810 -8.0971 -8.0966 -6.9044 -6.9025 -6.5729 -6.5708 -4.0110 -3.9953 -3.8728 -3.8703 -3.6915 -3.6753 -3.3456 -3.3387 -3.1033 -3.1005 -2.8132 -2.8085 -2.0236 -2.0154 -1.8235 -1.8212 -1.4878 -1.4826 -1.2801 -1.2760 -1.0732 -1.0693 -0.8448 -0.8398 -0.0820 -0.0796 0.2159 0.2211 0.4256 0.4311 0.6534 0.6588 0.8286 0.8347 0.8936 0.8997 1.8259 1.8327 1.9834 1.9892 2.1596 2.1730 2.2997 2.3058 4.6167 4.6207 4.8810 4.8859 6.0568 6.0612 6.2167 6.2192 7.0660 7.0718 7.5260 7.5289 7.7686 7.7776 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 0.0000 0.0000 k = 0.4000 0.0773-0.1527 ( 8189 PWs) bands (ev): -18.5727 -18.5727 -18.4700 -18.4700 -16.9569 -16.9569 -16.9149 -16.9149 -14.1850 -14.1849 -14.1633 -14.1633 -11.5788 -11.5787 -11.4369 -11.4368 -8.2646 -8.2644 -8.0953 -8.0951 -6.9332 -6.9332 -6.5238 -6.5233 -4.1273 -4.1227 -3.7721 -3.7715 -3.6593 -3.6513 -3.2640 -3.2578 -3.1637 -3.1570 -2.9275 -2.9218 -1.8680 -1.8631 -1.8215 -1.8202 -1.5038 -1.5005 -1.2912 -1.2875 -1.0937 -1.0899 -0.9356 -0.9323 0.0254 0.0278 0.1273 0.1314 0.4878 0.4923 0.6117 0.6174 0.7397 0.7446 0.9226 0.9245 1.7615 1.7632 2.0467 2.0541 2.1823 2.1872 2.3019 2.3045 4.6281 4.6303 4.8845 4.8865 6.0477 6.0503 6.1950 6.1973 7.0079 7.0119 7.4523 7.4575 7.6562 7.6620 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 0.0000 0.0000 k = 0.4000 0.0773 0.0832 ( 8183 PWs) bands (ev): -18.5680 -18.5679 -18.4754 -18.4753 -16.9530 -16.9529 -16.9174 -16.9173 -14.1836 -14.1835 -14.1671 -14.1670 -11.5555 -11.5553 -11.4602 -11.4600 -8.2535 -8.2533 -8.1089 -8.1085 -6.9142 -6.9126 -6.5540 -6.5525 -4.1000 -4.0954 -3.7998 -3.7956 -3.6121 -3.6078 -3.3152 -3.3078 -3.1881 -3.1853 -2.7372 -2.7312 -1.9717 -1.9675 -1.8864 -1.8837 -1.5189 -1.5131 -1.3951 -1.3906 -1.0931 -1.0908 -0.7496 -0.7476 -0.1182 -0.1165 0.2602 0.2635 0.4604 0.4638 0.6209 0.6250 0.7370 0.7398 0.9298 0.9339 1.7973 1.8086 1.9979 2.0142 2.1523 2.1593 2.2866 2.2967 4.6265 4.6280 4.9113 4.9134 6.0394 6.0438 6.1774 6.1809 7.0610 7.0653 7.4762 7.4777 7.6328 7.6358 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 0.0000 0.0000 k = 0.4000 0.0773-0.6245 ( 8185 PWs) bands (ev): -18.5456 -18.5456 -18.4986 -18.4986 -16.9500 -16.9499 -16.9198 -16.9198 -14.1811 -14.1811 -14.1706 -14.1706 -11.5306 -11.5306 -11.4837 -11.4837 -8.2176 -8.2175 -8.1475 -8.1472 -6.8235 -6.8224 -6.6576 -6.6568 -4.0911 -4.0881 -3.7956 -3.7949 -3.5056 -3.5028 -3.3547 -3.3475 -3.2006 -3.1976 -2.7190 -2.7172 -2.0255 -2.0191 -1.9325 -1.9287 -1.5304 -1.5273 -1.4462 -1.4440 -1.0033 -1.0023 -0.7336 -0.7333 -0.1498 -0.1483 0.2455 0.2459 0.4171 0.4180 0.6555 0.6570 0.7708 0.7720 0.9330 0.9360 1.8848 1.8921 1.9291 1.9368 2.1611 2.1647 2.3008 2.3029 4.6549 4.6558 4.8598 4.8610 6.0087 6.0102 6.2349 6.2374 7.1769 7.1812 7.4076 7.4097 7.6868 7.6892 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 0.0000 0.0000 k = 0.4000 0.0773-0.3886 ( 8196 PWs) bands (ev): -18.5541 -18.5540 -18.4895 -18.4894 -16.9544 -16.9544 -16.9169 -16.9168 -14.1834 -14.1834 -14.1660 -14.1659 -11.5648 -11.5646 -11.4497 -11.4496 -8.2371 -8.2368 -8.1256 -8.1254 -6.8622 -6.8606 -6.6102 -6.6080 -4.1173 -4.1141 -3.7723 -3.7690 -3.5743 -3.5679 -3.3146 -3.3079 -3.1300 -3.1243 -2.9276 -2.9225 -1.9596 -1.9513 -1.8406 -1.8378 -1.5152 -1.5105 -1.3416 -1.3393 -1.0110 -1.0101 -0.9039 -0.9004 -0.0521 -0.0482 0.1959 0.1986 0.3845 0.3900 0.6746 0.6762 0.7637 0.7673 0.9307 0.9324 1.8009 1.8102 2.0114 2.0235 2.1943 2.2016 2.3002 2.3110 4.6665 4.6687 4.8251 4.8269 6.0160 6.0182 6.2488 6.2526 7.0954 7.1003 7.4079 7.4115 7.6812 7.6863 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 0.0000 0.0000 k = 0.4000 0.2810-0.2291 ( 8188 PWs) bands (ev): -18.5602 -18.5601 -18.4739 -18.4739 -16.9573 -16.9572 -16.9259 -16.9258 -14.1980 -14.1980 -14.1654 -14.1653 -11.5840 -11.5839 -11.4180 -11.4179 -8.2163 -8.2160 -8.1282 -8.1281 -6.9304 -6.9302 -6.5050 -6.5042 -4.1069 -4.1049 -3.8016 -3.7974 -3.5846 -3.5830 -3.3435 -3.3318 -3.0500 -3.0423 -2.9689 -2.9645 -1.8792 -1.8754 -1.8621 -1.8584 -1.6083 -1.6054 -1.3300 -1.3271 -0.9947 -0.9916 -0.9260 -0.9236 0.0083 0.0106 0.1868 0.1913 0.4351 0.4419 0.5796 0.5846 0.7193 0.7220 0.9115 0.9143 1.7563 1.7637 1.9496 1.9575 2.2544 2.2635 2.3170 2.3269 4.6875 4.6908 4.8371 4.8390 6.0501 6.0530 6.1874 6.1896 7.0943 7.0948 7.4561 7.4605 7.6140 7.6183 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 0.0000 0.0000 k = 0.4000 0.2810 0.0068 ( 8181 PWs) bands (ev): -18.5610 -18.5610 -18.4728 -18.4728 -16.9521 -16.9521 -16.9311 -16.9311 -14.1974 -14.1973 -14.1678 -14.1678 -11.5472 -11.5471 -11.4552 -11.4551 -8.2084 -8.2080 -8.1325 -8.1321 -6.9234 -6.9215 -6.5211 -6.5198 -4.0580 -4.0551 -3.8755 -3.8686 -3.5315 -3.5276 -3.3804 -3.3669 -3.1179 -3.1143 -2.8157 -2.8101 -1.9728 -1.9655 -1.8289 -1.8259 -1.6311 -1.6272 -1.3589 -1.3556 -1.0771 -1.0757 -0.8009 -0.7986 0.0377 0.0413 0.1595 0.1632 0.3616 0.3670 0.6498 0.6513 0.6899 0.6926 0.9805 0.9813 1.8149 1.8215 1.9513 1.9608 2.1941 2.1999 2.2714 2.2799 4.6481 4.6514 4.8747 4.8760 5.9656 5.9688 6.2142 6.2164 6.9965 6.9980 7.4677 7.4738 7.6465 7.6513 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 0.0000 0.0000 k = 0.4000 0.2810-0.7009 ( 8166 PWs) bands (ev): -18.5407 -18.5407 -18.4944 -18.4943 -16.9523 -16.9522 -16.9288 -16.9288 -14.1890 -14.1890 -14.1790 -14.1789 -11.5223 -11.5222 -11.4782 -11.4781 -8.2016 -8.2012 -8.1449 -8.1446 -6.8119 -6.8095 -6.6501 -6.6485 -4.0556 -4.0529 -3.8374 -3.8354 -3.4817 -3.4790 -3.3724 -3.3693 -3.1962 -3.1910 -2.7525 -2.7508 -2.0093 -2.0017 -1.8619 -1.8591 -1.5151 -1.5085 -1.3634 -1.3596 -1.0994 -1.0964 -0.8671 -0.8642 -0.0820 -0.0806 0.2088 0.2128 0.4606 0.4639 0.6069 0.6105 0.7219 0.7268 0.9057 0.9062 1.8905 1.9033 1.9282 1.9380 2.1430 2.1496 2.2974 2.3034 4.6573 4.6594 4.8803 4.8819 5.9916 5.9951 6.1996 6.2020 7.1394 7.1418 7.3939 7.3986 7.7239 7.7259 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 0.0000 0.0000 k = 0.4000 0.2810-0.4650 ( 8196 PWs) bands (ev): -18.5390 -18.5389 -18.4965 -18.4964 -16.9571 -16.9570 -16.9239 -16.9239 -14.1916 -14.1915 -14.1746 -14.1745 -11.5724 -11.5723 -11.4276 -11.4275 -8.2110 -8.2106 -8.1392 -8.1390 -6.8327 -6.8312 -6.6215 -6.6190 -4.0894 -4.0888 -3.7830 -3.7820 -3.5686 -3.5656 -3.2949 -3.2873 -3.1690 -3.1642 -2.8700 -2.8667 -1.9717 -1.9652 -1.8479 -1.8440 -1.4940 -1.4918 -1.2769 -1.2737 -1.0854 -1.0807 -0.9689 -0.9668 -0.1090 -0.1070 0.2615 0.2639 0.4830 0.4849 0.6288 0.6351 0.7236 0.7254 0.7949 0.8012 1.7943 1.8087 1.9499 1.9648 2.2092 2.2200 2.3465 2.3558 4.7044 4.7069 4.8357 4.8384 6.0849 6.0881 6.1634 6.1683 7.2919 7.2932 7.3764 7.3809 7.6771 7.6808 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 0.0000 0.0000 k = 0.4000 0.4847-0.3054 ( 8173 PWs) bands (ev): -18.5399 -18.5399 -18.4807 -18.4807 -16.9623 -16.9622 -16.9374 -16.9374 -14.2196 -14.2196 -14.1690 -14.1690 -11.5823 -11.5823 -11.3989 -11.3989 -8.1984 -8.1984 -8.1228 -8.1228 -6.8934 -6.8932 -6.5107 -6.5101 -4.0952 -4.0924 -3.7790 -3.7777 -3.5737 -3.5720 -3.3502 -3.3471 -3.0754 -3.0753 -2.8390 -2.8388 -1.8933 -1.8900 -1.8299 -1.8269 -1.7110 -1.7110 -1.4019 -1.4015 -1.0213 -1.0190 -0.9307 -0.9268 -0.1184 -0.1184 0.3023 0.3037 0.3336 0.3344 0.5477 0.5498 0.7221 0.7241 0.9828 0.9839 1.7989 1.8037 1.8403 1.8469 2.3154 2.3198 2.3443 2.3443 4.7439 4.7440 4.7970 4.7994 5.9198 5.9215 6.2298 6.2301 7.1075 7.1076 7.5736 7.5738 7.5827 7.5842 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 0.0000 0.0000 k = 0.4000 0.4847-0.0695 ( 8189 PWs) bands (ev): -18.5408 -18.5407 -18.4789 -18.4789 -16.9557 -16.9557 -16.9458 -16.9458 -14.2147 -14.2146 -14.1749 -14.1748 -11.5462 -11.5461 -11.4351 -11.4350 -8.1726 -8.1723 -8.1392 -8.1391 -6.8788 -6.8770 -6.5357 -6.5344 -4.0628 -4.0578 -3.8874 -3.8820 -3.4660 -3.4655 -3.3369 -3.3294 -3.0206 -3.0202 -2.9696 -2.9668 -1.9351 -1.9306 -1.8450 -1.8439 -1.6468 -1.6459 -1.3678 -1.3647 -1.0205 -1.0179 -0.9980 -0.9905 0.0408 0.0429 0.2217 0.2234 0.3182 0.3209 0.6175 0.6217 0.6736 0.6739 0.9687 0.9719 1.8491 1.8569 1.8582 1.8672 2.2362 2.2394 2.3162 2.3242 4.7193 4.7238 4.7718 4.7736 5.9031 5.9033 6.2262 6.2262 6.9906 6.9939 7.5792 7.5810 7.7197 7.7221 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 0.0000 0.0000 k = 0.4000 0.4847-0.7773 ( 8171 PWs) bands (ev): -18.5242 -18.5241 -18.4960 -18.4959 -16.9557 -16.9556 -16.9449 -16.9449 -14.1990 -14.1990 -14.1932 -14.1931 -11.5029 -11.5028 -11.4768 -11.4768 -8.1701 -8.1699 -8.1420 -8.1416 -6.7659 -6.7632 -6.6656 -6.6635 -4.0141 -4.0082 -3.9245 -3.9198 -3.4000 -3.3969 -3.3674 -3.3672 -3.1362 -3.1315 -2.8712 -2.8686 -1.9984 -1.9929 -1.8395 -1.8390 -1.4350 -1.4312 -1.3146 -1.3085 -1.1664 -1.1602 -1.0908 -1.0847 0.0504 0.0507 0.1912 0.1962 0.5069 0.5115 0.6194 0.6200 0.6294 0.6304 0.8149 0.8157 1.8890 1.8972 1.8988 1.9061 2.1894 2.1962 2.2841 2.2914 4.6745 4.6779 4.8244 4.8275 6.0074 6.0086 6.1433 6.1456 7.1177 7.1198 7.4012 7.4072 7.7788 7.7820 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 0.0000 0.0000 k = 0.4000 0.4847-0.5413 ( 8172 PWs) bands (ev): -18.5215 -18.5215 -18.4997 -18.4996 -16.9619 -16.9619 -16.9368 -16.9367 -14.2114 -14.2114 -14.1798 -14.1798 -11.5638 -11.5638 -11.4158 -11.4158 -8.1975 -8.1973 -8.1241 -8.1238 -6.8099 -6.8085 -6.6118 -6.6095 -4.0655 -4.0627 -3.8039 -3.8009 -3.5657 -3.5653 -3.3160 -3.3159 -3.1223 -3.1169 -2.8123 -2.8114 -1.9972 -1.9926 -1.7928 -1.7901 -1.5028 -1.5012 -1.3820 -1.3770 -1.1116 -1.1097 -1.0377 -1.0329 -0.1093 -0.1075 0.3005 0.3034 0.4673 0.4697 0.5442 0.5457 0.7323 0.7358 0.8076 0.8083 1.8256 1.8264 1.8883 1.8888 2.2379 2.2381 2.3583 2.3609 4.7030 4.7045 4.8442 4.8455 6.0260 6.0297 6.1477 6.1497 7.2697 7.2747 7.4216 7.4217 7.6294 7.6307 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 0.0000 0.0000 k = 0.4000-0.3301 0.0000 ( 8171 PWs) bands (ev): -18.5430 -18.5429 -18.4781 -18.4780 -16.9646 -16.9644 -16.9340 -16.9339 -14.2213 -14.2213 -14.1680 -14.1680 -11.5776 -11.5775 -11.4044 -11.4042 -8.2363 -8.2359 -8.0871 -8.0868 -6.8718 -6.8714 -6.5348 -6.5345 -4.0848 -4.0777 -3.7833 -3.7812 -3.6033 -3.5978 -3.3620 -3.3587 -3.0760 -3.0757 -2.7848 -2.7808 -1.9418 -1.9377 -1.7555 -1.7539 -1.7142 -1.7114 -1.3438 -1.3400 -1.0715 -1.0697 -0.9744 -0.9720 -0.1523 -0.1504 0.2018 0.2073 0.3749 0.3808 0.5641 0.5659 0.7730 0.7791 1.0181 1.0187 1.7397 1.7539 1.8925 1.9064 2.2509 2.2620 2.3855 2.3949 4.6817 4.6847 4.8672 4.8712 5.8749 5.8770 6.2387 6.2414 7.0716 7.0740 7.5888 7.6029 7.6401 7.6414 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 0.0000 0.0000 k = 0.4000-0.3301 0.2359 ( 8173 PWs) bands (ev): -18.5333 -18.5332 -18.4873 -18.4873 -16.9608 -16.9606 -16.9391 -16.9391 -14.2139 -14.2139 -14.1763 -14.1763 -11.5518 -11.5517 -11.4294 -11.4293 -8.2112 -8.2109 -8.1056 -8.1053 -6.8293 -6.8277 -6.5909 -6.5892 -4.0689 -4.0614 -3.8418 -3.8375 -3.5113 -3.5041 -3.3436 -3.3391 -3.0655 -3.0622 -2.8897 -2.8860 -1.9315 -1.9269 -1.8537 -1.8497 -1.6022 -1.6002 -1.3441 -1.3418 -1.1226 -1.1188 -0.9621 -0.9574 -0.0613 -0.0604 0.2577 0.2647 0.3650 0.3725 0.5930 0.5966 0.7451 0.7507 0.9053 0.9078 1.7870 1.7983 1.9125 1.9229 2.2413 2.2493 2.3254 2.3298 4.6831 4.6858 4.8228 4.8272 5.9445 5.9471 6.2013 6.2032 7.1052 7.1098 7.5284 7.5319 7.6880 7.6936 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 0.0000 0.0000 k = 0.4000-0.3301-0.4718 ( 8180 PWs) bands (ev): -18.5101 -18.5101 -18.5100 -18.5100 -16.9506 -16.9506 -16.9506 -16.9505 -14.1956 -14.1956 -14.1955 -14.1955 -11.4902 -11.4902 -11.4901 -11.4901 -8.1552 -8.1552 -8.1548 -8.1548 -6.7167 -6.7167 -6.7143 -6.7143 -3.9737 -3.9736 -3.9669 -3.9669 -3.3769 -3.3769 -3.3677 -3.3677 -3.0157 -3.0157 -3.0088 -3.0088 -1.9313 -1.9313 -1.9258 -1.9258 -1.4590 -1.4590 -1.4514 -1.4514 -1.0349 -1.0349 -1.0249 -1.0249 0.1243 0.1243 0.1283 0.1283 0.5591 0.5591 0.5627 0.5627 0.7290 0.7290 0.7342 0.7342 1.8757 1.8757 1.8869 1.8869 2.2528 2.2528 2.2609 2.2610 4.7315 4.7315 4.7358 4.7358 6.0880 6.0880 6.0902 6.0902 7.2609 7.2609 7.2660 7.2660 7.7794 7.7824 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 0.0000 0.0000 k = 0.4000-0.3301-0.2359 ( 8173 PWs) bands (ev): -18.5333 -18.5332 -18.4873 -18.4873 -16.9608 -16.9606 -16.9391 -16.9391 -14.2139 -14.2139 -14.1763 -14.1763 -11.5518 -11.5517 -11.4294 -11.4293 -8.2112 -8.2109 -8.1056 -8.1053 -6.8293 -6.8277 -6.5909 -6.5892 -4.0689 -4.0614 -3.8418 -3.8375 -3.5113 -3.5041 -3.3436 -3.3391 -3.0655 -3.0622 -2.8897 -2.8860 -1.9315 -1.9269 -1.8537 -1.8497 -1.6022 -1.6002 -1.3441 -1.3418 -1.1226 -1.1188 -0.9621 -0.9574 -0.0613 -0.0604 0.2577 0.2647 0.3650 0.3725 0.5930 0.5966 0.7451 0.7507 0.9053 0.9078 1.7870 1.7983 1.9125 1.9229 2.2413 2.2494 2.3254 2.3298 4.6831 4.6858 4.8228 4.8272 5.9445 5.9471 6.2013 6.2032 7.1052 7.1098 7.5284 7.5319 7.6880 7.6936 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 0.0000 0.0000 k = 0.4000-0.1264-0.0764 ( 8190 PWs) bands (ev): -18.5638 -18.5637 -18.4709 -18.4709 -16.9602 -16.9600 -16.9211 -16.9210 -14.2017 -14.2016 -14.1629 -14.1628 -11.5751 -11.5750 -11.4280 -11.4278 -8.2675 -8.2669 -8.0799 -8.0796 -6.8984 -6.8979 -6.5415 -6.5411 -4.0968 -4.0883 -3.8033 -3.8005 -3.6343 -3.6228 -3.3270 -3.3185 -3.1042 -3.0997 -2.8692 -2.8616 -1.9217 -1.9150 -1.7917 -1.7887 -1.5469 -1.5398 -1.2792 -1.2768 -1.0604 -1.0567 -1.0145 -1.0098 -0.0909 -0.0883 0.1809 0.1875 0.4068 0.4147 0.6123 0.6168 0.7928 0.7982 0.9671 0.9697 1.7304 1.7409 1.9979 2.0085 2.1708 2.1825 2.3469 2.3568 4.6389 4.6417 4.8978 4.9023 5.9745 5.9781 6.2135 6.2175 7.0202 7.0247 7.5198 7.5279 7.6601 7.6669 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 0.0000 0.0000 k = 0.4000-0.1264 0.1596 ( 8189 PWs) bands (ev): -18.5534 -18.5532 -18.4820 -18.4819 -16.9566 -16.9564 -16.9240 -16.9239 -14.1952 -14.1951 -14.1711 -14.1711 -11.5584 -11.5583 -11.4439 -11.4436 -8.2497 -8.2491 -8.0986 -8.0982 -6.8555 -6.8539 -6.5985 -6.5967 -4.0761 -4.0684 -3.7986 -3.7967 -3.6128 -3.6053 -3.3150 -3.3065 -3.1431 -3.1398 -2.7887 -2.7824 -1.9655 -1.9577 -1.8882 -1.8827 -1.5233 -1.5200 -1.3803 -1.3791 -1.0277 -1.0235 -0.8914 -0.8869 -0.1474 -0.1458 0.2770 0.2826 0.4945 0.5003 0.6003 0.6057 0.7230 0.7286 0.8775 0.8825 1.7739 1.7875 1.9714 1.9832 2.1501 2.1621 2.3441 2.3523 4.6473 4.6502 4.8931 4.8969 6.0835 6.0872 6.1372 6.1396 7.1430 7.1468 7.5072 7.5086 7.6818 7.6874 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 0.0000 0.0000 k = 0.4000-0.1264-0.5482 ( 8180 PWs) bands (ev): -18.5320 -18.5319 -18.5031 -18.5030 -16.9503 -16.9502 -16.9318 -16.9317 -14.1863 -14.1863 -14.1799 -14.1798 -11.5152 -11.5151 -11.4864 -11.4863 -8.1940 -8.1936 -8.1495 -8.1492 -6.7838 -6.7832 -6.6797 -6.6792 -4.0460 -4.0407 -3.8504 -3.8449 -3.4929 -3.4853 -3.3652 -3.3538 -3.1185 -3.1142 -2.8364 -2.8316 -2.0140 -2.0075 -1.9321 -1.9284 -1.5183 -1.5113 -1.4559 -1.4513 -0.9851 -0.9817 -0.8180 -0.8143 -0.0499 -0.0478 0.1996 0.2033 0.4652 0.4684 0.6412 0.6461 0.7595 0.7650 0.8302 0.8359 1.8840 1.8924 1.9086 1.9127 2.1998 2.2098 2.2758 2.2798 4.6754 4.6787 4.8103 4.8132 6.0362 6.0366 6.2106 6.2129 7.2001 7.2055 7.3716 7.3754 7.7465 7.7496 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 0.0000 0.0000 k = 0.4000-0.1264-0.3123 ( 8192 PWs) bands (ev): -18.5503 -18.5502 -18.4842 -18.4842 -16.9556 -16.9555 -16.9272 -16.9272 -14.1978 -14.1978 -14.1667 -14.1666 -11.5496 -11.5495 -11.4529 -11.4528 -8.2313 -8.2307 -8.1114 -8.1111 -6.8595 -6.8577 -6.5926 -6.5908 -4.0709 -4.0647 -3.8464 -3.8407 -3.5293 -3.5176 -3.3700 -3.3604 -3.0387 -3.0293 -2.9596 -2.9522 -1.9394 -1.9341 -1.8677 -1.8661 -1.5519 -1.5445 -1.3727 -1.3703 -1.0352 -1.0309 -0.8840 -0.8808 0.0199 0.0228 0.1291 0.1324 0.3468 0.3537 0.6455 0.6479 0.7903 0.7954 0.9505 0.9530 1.7990 1.8038 1.9929 1.9957 2.2060 2.2118 2.2890 2.2898 4.6618 4.6641 4.8180 4.8222 5.9603 5.9621 6.2540 6.2570 7.0218 7.0267 7.4782 7.4864 7.6905 7.6948 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 0.0000 0.0000 the Fermi energy is 2.9754 ev ! total energy = -271.82900249 Ry Harris-Foulkes estimate = -271.82900249 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -138.03757707 Ry hartree contribution = 97.03624644 Ry xc contribution = -68.34641180 Ry ewald contribution = -162.48126006 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file S3N2O.save init_run : 13.86s CPU 7.36s WALL ( 1 calls) electrons : 506.28s CPU 282.04s WALL ( 1 calls) Called by init_run: wfcinit : 12.04s CPU 6.31s WALL ( 1 calls) potinit : 0.26s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 426.74s CPU 239.95s WALL ( 14 calls) sum_band : 73.93s CPU 39.02s WALL ( 14 calls) v_of_rho : 0.26s CPU 0.14s WALL ( 15 calls) v_h : 0.02s CPU 0.01s WALL ( 15 calls) v_xc : 0.24s CPU 0.13s WALL ( 15 calls) newd : 5.11s CPU 2.76s WALL ( 15 calls) mix_rho : 0.18s CPU 0.09s WALL ( 14 calls) Called by c_bands: init_us_2 : 1.14s CPU 0.61s WALL ( 1479 calls) cegterg : 414.81s CPU 233.83s WALL ( 714 calls) Called by sum_band: sum_band:bec : 17.70s CPU 8.96s WALL ( 714 calls) addusdens : 1.10s CPU 0.73s WALL ( 14 calls) Called by *egterg: h_psi : 263.21s CPU 144.45s WALL ( 2914 calls) s_psi : 27.28s CPU 14.37s WALL ( 2914 calls) g_psi : 0.26s CPU 0.14s WALL ( 2149 calls) cdiaghg : 97.95s CPU 59.77s WALL ( 2863 calls) cegterg:over : 14.69s CPU 8.30s WALL ( 2149 calls) cegterg:upda : 9.37s CPU 5.17s WALL ( 2149 calls) cegterg:last : 2.43s CPU 1.70s WALL ( 714 calls) cdiaghg:chol : 4.46s CPU 2.59s WALL ( 2863 calls) cdiaghg:inve : 2.59s CPU 1.62s WALL ( 2863 calls) cdiaghg:para : 5.12s CPU 3.26s WALL ( 5726 calls) Called by h_psi: h_psi:vloc : 212.10s CPU 117.40s WALL ( 2914 calls) h_psi:vnl : 50.68s CPU 26.80s WALL ( 2914 calls) add_vuspsi : 30.24s CPU 15.79s WALL ( 2914 calls) General routines calbec : 28.44s CPU 15.09s WALL ( 3628 calls) fft : 0.72s CPU 0.38s WALL ( 449 calls) ffts : 0.08s CPU 0.06s WALL ( 116 calls) fftw : 242.44s CPU 133.57s WALL ( 758088 calls) interpolate : 0.25s CPU 0.14s WALL ( 116 calls) Parallel routines fft_scatter : 173.48s CPU 94.82s WALL ( 758653 calls) PWSCF : 8m50.08s CPU 5m25.81s WALL This run was terminated on: 17:18:19 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=