Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:57:25 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 72 processors 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 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 40 23 6 2239 965 143 Max 41 24 7 2248 987 151 Sum 2901 1677 467 161405 70331 10575 bravais-lattice index = 14 lattice parameter (alat) = 9.3504 a.u. unit-cell volume = 1616.7166 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 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)= 9.350364 celldm(2)= 1.280113 celldm(3)= 1.623484 celldm(4)= 0.307357 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.280113 0.000000 ) a(3) = ( 0.000000 0.498989 1.544899 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.781181 -0.252315 ) b(3) = ( 0.000000 0.000000 0.647292 ) PseudoPot. # 1 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. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 O 6.00 15.99940 O( 1.00) Ca 10.00 40.07800 Ca( 1.00) C 4.00 12.01070 C( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.2494943 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7724493 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.2494943 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7724493 ) 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2157639), wk = 0.0333333 k( 3) = ( 0.0000000 0.1952952 -0.0630786), wk = 0.0333333 k( 4) = ( 0.0000000 0.1952952 0.1526853), wk = 0.0333333 k( 5) = ( 0.0000000 0.1952952 -0.2788425), wk = 0.0333333 k( 6) = ( 0.0000000 -0.3905905 0.1261573), wk = 0.0166667 k( 7) = ( 0.0000000 -0.3905905 0.3419212), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 9) = ( 0.2000000 -0.0000000 0.2157639), wk = 0.0666667 k( 10) = ( 0.2000000 0.1952952 -0.0630786), wk = 0.0666667 k( 11) = ( 0.2000000 0.1952952 0.1526853), wk = 0.0666667 k( 12) = ( 0.2000000 0.1952952 -0.2788425), wk = 0.0666667 k( 13) = ( 0.2000000 -0.3905905 0.1261573), wk = 0.0333333 k( 14) = ( 0.2000000 -0.3905905 0.3419212), wk = 0.0666667 k( 15) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 16) = ( 0.4000000 -0.0000000 0.2157639), wk = 0.0666667 k( 17) = ( 0.4000000 0.1952952 -0.0630786), wk = 0.0666667 k( 18) = ( 0.4000000 0.1952952 0.1526853), wk = 0.0666667 k( 19) = ( 0.4000000 0.1952952 -0.2788425), wk = 0.0666667 k( 20) = ( 0.4000000 -0.3905905 0.1261573), wk = 0.0333333 k( 21) = ( 0.4000000 -0.3905905 0.3419212), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0333333 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 8) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0333333 k( 9) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0666667 k( 11) = ( 0.2000000 0.2500000 0.3333333), wk = 0.0666667 k( 12) = ( 0.2000000 0.2500000 -0.3333333), wk = 0.0666667 k( 13) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0333333 k( 16) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0666667 k( 17) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0666667 k( 18) = ( 0.4000000 0.2500000 0.3333333), wk = 0.0666667 k( 19) = ( 0.4000000 0.2500000 -0.3333333), wk = 0.0666667 k( 20) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 21) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 161405 G-vectors FFT dimensions: ( 54, 72, 90) Smooth grid: 70331 G-vectors FFT dimensions: ( 45, 54, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.58 Mb ( 248, 154) NL pseudopotentials 0.68 Mb ( 124, 360) Each V/rho on FFT grid 0.12 Mb ( 7776) Each G-vector array 0.02 Mb ( 2240) G-vector shells 0.02 Mb ( 2240) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.33 Mb ( 248, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.69 Mb ( 360, 2, 154) Arrays for rho mixing 0.95 Mb ( 7776, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 127.98041, renormalised to 128.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 55.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.6 total cpu time spent up to now is 30.3 secs total energy = -738.43615242 Ry Harris-Foulkes estimate = -741.17703087 Ry estimated scf accuracy < 3.89080825 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-03, avg # of iterations = 6.0 total cpu time spent up to now is 52.4 secs total energy = -739.42858393 Ry Harris-Foulkes estimate = -741.46574014 Ry estimated scf accuracy < 4.24603405 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-03, avg # of iterations = 1.4 total cpu time spent up to now is 61.1 secs total energy = -739.51210205 Ry Harris-Foulkes estimate = -739.82291251 Ry estimated scf accuracy < 0.57045859 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-04, avg # of iterations = 4.8 total cpu time spent up to now is 81.2 secs total energy = -740.28599536 Ry Harris-Foulkes estimate = -740.63015953 Ry estimated scf accuracy < 1.02736261 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-04, avg # of iterations = 1.0 total cpu time spent up to now is 89.6 secs total energy = -740.18967171 Ry Harris-Foulkes estimate = -740.32335723 Ry estimated scf accuracy < 0.34840199 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-04, avg # of iterations = 3.0 total cpu time spent up to now is 102.3 secs total energy = -740.31945743 Ry Harris-Foulkes estimate = -740.32599247 Ry estimated scf accuracy < 0.01047120 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 8.18E-06, avg # of iterations = 22.4 total cpu time spent up to now is 139.9 secs total energy = -740.32886602 Ry Harris-Foulkes estimate = -740.33263816 Ry estimated scf accuracy < 0.00940406 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 7.35E-06, avg # of iterations = 10.3 total cpu time spent up to now is 156.0 secs total energy = -740.32913575 Ry Harris-Foulkes estimate = -740.32959463 Ry estimated scf accuracy < 0.00177569 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-06, avg # of iterations = 9.5 total cpu time spent up to now is 184.6 secs total energy = -740.33011787 Ry Harris-Foulkes estimate = -740.33019723 Ry estimated scf accuracy < 0.00015074 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-07, avg # of iterations = 3.1 total cpu time spent up to now is 195.7 secs total energy = -740.33014271 Ry Harris-Foulkes estimate = -740.33014801 Ry estimated scf accuracy < 0.00001282 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-08, avg # of iterations = 4.0 total cpu time spent up to now is 213.4 secs total energy = -740.33015171 Ry Harris-Foulkes estimate = -740.33015471 Ry estimated scf accuracy < 0.00000749 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-09, avg # of iterations = 1.1 total cpu time spent up to now is 221.9 secs total energy = -740.33015148 Ry Harris-Foulkes estimate = -740.33015238 Ry estimated scf accuracy < 0.00000175 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-09, avg # of iterations = 4.1 total cpu time spent up to now is 239.4 secs total energy = -740.33015240 Ry Harris-Foulkes estimate = -740.33015388 Ry estimated scf accuracy < 0.00000367 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-09, avg # of iterations = 4.1 total cpu time spent up to now is 251.8 secs total energy = -740.33015269 Ry Harris-Foulkes estimate = -740.33015281 Ry estimated scf accuracy < 0.00000024 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-10, avg # of iterations = 4.0 total cpu time spent up to now is 269.9 secs total energy = -740.33015289 Ry Harris-Foulkes estimate = -740.33015297 Ry estimated scf accuracy < 0.00000028 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-10, avg # of iterations = 1.0 total cpu time spent up to now is 278.3 secs total energy = -740.33015288 Ry Harris-Foulkes estimate = -740.33015290 Ry estimated scf accuracy < 0.00000010 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.72E-11, avg # of iterations = 3.1 total cpu time spent up to now is 291.0 secs total energy = -740.33015290 Ry Harris-Foulkes estimate = -740.33015290 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.38E-12, avg # of iterations = 3.4 total cpu time spent up to now is 301.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8827 PWs) bands (ev): -33.0028 -33.0028 -32.9962 -32.9962 -32.9916 -32.9916 -32.9875 -32.9875 -17.5435 -17.5435 -17.5227 -17.5227 -17.4775 -17.4775 -17.4130 -17.4130 -15.1394 -15.1394 -15.0680 -15.0680 -15.0307 -15.0307 -14.8808 -14.8808 -14.3034 -14.3034 -14.2853 -14.2853 -14.1698 -14.1698 -14.1344 -14.1344 -13.9650 -13.9650 -13.9569 -13.9569 -13.9347 -13.9347 -13.9286 -13.9286 -13.8750 -13.8750 -13.8513 -13.8513 -13.7144 -13.7144 -13.7067 -13.7067 -12.5454 -12.5454 -12.5066 -12.5066 -12.4314 -12.4314 -12.4262 -12.4262 -2.7557 -2.7557 -2.4653 -2.4653 -2.4328 -2.4328 -2.1600 -2.1600 -1.7359 -1.7359 -1.3761 -1.3761 -1.2759 -1.2759 -1.2486 -1.2486 -1.2066 -1.2066 -1.1136 -1.1136 -0.9009 -0.9009 -0.8959 -0.8959 -0.8748 -0.8748 -0.7004 -0.7004 -0.6280 -0.6280 -0.4856 -0.4856 2.3804 2.3804 2.6564 2.6564 2.6672 2.6672 2.7627 2.7627 2.8174 2.8174 2.8852 2.8852 2.9227 2.9227 3.2440 3.2440 3.2506 3.2506 3.4214 3.4214 3.5287 3.5287 3.6362 3.6362 3.7330 3.7330 3.8511 3.8511 4.2108 4.2108 4.2880 4.2880 4.8557 4.8557 5.0958 5.0958 5.2398 5.2398 5.3969 5.3969 10.6188 10.6188 10.6715 10.6715 10.8627 10.8627 10.8813 10.8813 11.5945 11.5945 11.6183 11.6183 11.8146 11.8146 11.8231 11.8231 12.1307 12.1307 12.1681 12.1681 12.2216 12.2216 12.3643 12.3644 12.4243 12.4243 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2158 ( 8782 PWs) bands (ev): -33.0011 -33.0011 -32.9979 -32.9979 -32.9906 -32.9906 -32.9885 -32.9885 -17.5381 -17.5381 -17.5277 -17.5277 -17.4617 -17.4617 -17.4294 -17.4294 -15.1045 -15.1045 -15.0553 -15.0553 -15.0117 -15.0117 -14.9245 -14.9245 -14.3279 -14.3279 -14.2752 -14.2752 -14.2432 -14.2432 -14.2027 -14.2027 -14.0081 -14.0081 -13.9861 -13.9861 -13.9316 -13.9316 -13.9143 -13.9143 -13.7969 -13.7969 -13.7440 -13.7440 -13.7140 -13.7140 -13.6728 -13.6728 -12.5306 -12.5306 -12.4996 -12.4996 -12.4647 -12.4647 -12.4463 -12.4463 -2.6282 -2.6282 -2.4682 -2.4682 -2.4598 -2.4598 -2.3308 -2.3308 -1.6018 -1.6018 -1.4029 -1.4029 -1.2302 -1.2302 -1.2199 -1.2199 -1.1875 -1.1875 -1.1627 -1.1627 -0.8888 -0.8888 -0.8831 -0.8831 -0.8455 -0.8455 -0.7254 -0.7254 -0.7171 -0.7171 -0.5967 -0.5967 2.5533 2.5533 2.6867 2.6867 2.7597 2.7597 2.8000 2.8000 2.8697 2.8697 2.9622 2.9622 2.9821 2.9821 3.1070 3.1070 3.2928 3.2928 3.3301 3.3301 3.5060 3.5060 3.5911 3.5911 3.6803 3.6803 3.7696 3.7696 4.1874 4.1874 4.2171 4.2171 4.9557 4.9557 5.0833 5.0833 5.2468 5.2468 5.3147 5.3147 10.6461 10.6461 10.6789 10.6789 10.9555 10.9555 11.0690 11.0690 11.3947 11.3947 11.7214 11.7214 11.7559 11.7559 11.9163 11.9163 11.9940 11.9940 12.1651 12.1651 12.2788 12.2788 12.2968 12.2968 12.3622 12.3622 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1953-0.0631 ( 8825 PWs) bands (ev): -33.0012 -33.0012 -32.9950 -32.9950 -32.9932 -32.9932 -32.9888 -32.9888 -17.5234 -17.5234 -17.5202 -17.5202 -17.4722 -17.4722 -17.4449 -17.4449 -15.1599 -15.1599 -15.0802 -15.0802 -14.9588 -14.9588 -14.8453 -14.8453 -14.3758 -14.3758 -14.3348 -14.3348 -14.1781 -14.1781 -14.1505 -14.1505 -14.0387 -14.0387 -14.0231 -14.0231 -13.9384 -13.9384 -13.9112 -13.9112 -13.8521 -13.8521 -13.8157 -13.8157 -13.6417 -13.6417 -13.5959 -13.5959 -12.5119 -12.5119 -12.5061 -12.5061 -12.4800 -12.4800 -12.4515 -12.4515 -2.6924 -2.6924 -2.4864 -2.4864 -2.4672 -2.4672 -2.2575 -2.2575 -1.6031 -1.6031 -1.3534 -1.3534 -1.2882 -1.2882 -1.2485 -1.2485 -1.1446 -1.1446 -1.0671 -1.0671 -1.0019 -1.0019 -0.8780 -0.8780 -0.7989 -0.7989 -0.7538 -0.7538 -0.6621 -0.6621 -0.5936 -0.5936 2.4539 2.4539 2.6047 2.6047 2.7859 2.7859 2.7995 2.7995 2.8917 2.8917 2.9239 2.9239 2.9275 2.9275 3.2511 3.2511 3.2655 3.2655 3.3715 3.3715 3.4078 3.4078 3.6396 3.6396 3.7332 3.7332 3.7646 3.7646 4.1445 4.1445 4.2549 4.2549 4.9194 4.9194 5.0869 5.0869 5.2698 5.2698 5.3074 5.3074 10.5674 10.5674 10.6744 10.6744 10.8232 10.8232 11.1682 11.1682 11.4025 11.4025 11.7849 11.7849 11.8433 11.8433 11.8631 11.8631 12.1037 12.1037 12.1144 12.1144 12.2538 12.2538 12.3596 12.3596 12.4859 12.4859 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1953 0.1527 ( 8800 PWs) bands (ev): -33.0000 -33.0000 -32.9961 -32.9961 -32.9918 -32.9918 -32.9903 -32.9903 -17.5272 -17.5272 -17.5159 -17.5159 -17.4846 -17.4846 -17.4308 -17.4308 -15.0975 -15.0975 -15.0495 -15.0495 -15.0161 -15.0161 -14.9259 -14.9259 -14.3794 -14.3794 -14.3485 -14.3485 -14.1708 -14.1708 -14.1419 -14.1419 -14.0460 -14.0460 -14.0275 -14.0275 -13.9143 -13.9143 -13.9003 -13.9003 -13.7666 -13.7666 -13.7397 -13.7397 -13.6929 -13.6929 -13.6747 -13.6747 -12.5535 -12.5535 -12.5178 -12.5178 -12.4525 -12.4525 -12.4358 -12.4358 -2.7351 -2.7351 -2.5712 -2.5712 -2.4012 -2.4012 -2.2213 -2.2213 -1.4430 -1.4430 -1.4223 -1.4223 -1.2522 -1.2522 -1.2350 -1.2350 -1.1934 -1.1934 -1.0444 -1.0444 -1.0426 -1.0426 -0.9254 -0.9254 -0.7751 -0.7751 -0.7012 -0.7012 -0.6863 -0.6863 -0.6383 -0.6383 2.4312 2.4312 2.5568 2.5568 2.6609 2.6609 2.7854 2.7854 2.8649 2.8649 2.9135 2.9135 2.9784 2.9784 3.1764 3.1764 3.3983 3.3983 3.4421 3.4421 3.4737 3.4737 3.6426 3.6426 3.7739 3.7739 3.7966 3.7966 4.1373 4.1373 4.2339 4.2339 4.8921 4.8921 5.0353 5.0353 5.2616 5.2616 5.3724 5.3724 10.3728 10.3728 10.6397 10.6397 10.8190 10.8190 11.3081 11.3081 11.7224 11.7224 11.7795 11.7795 11.8121 11.8121 11.9228 11.9228 12.0218 12.0218 12.1976 12.1976 12.2904 12.2904 12.3488 12.3488 12.3682 12.3682 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1953-0.2788 ( 8781 PWs) bands (ev): -32.9993 -32.9993 -32.9969 -32.9969 -32.9924 -32.9924 -32.9895 -32.9895 -17.5289 -17.5289 -17.5145 -17.5145 -17.4713 -17.4713 -17.4448 -17.4448 -15.1531 -15.1531 -15.0411 -15.0411 -14.9574 -14.9574 -14.8915 -14.8915 -14.4014 -14.4014 -14.3413 -14.3413 -14.2258 -14.2258 -14.1719 -14.1719 -14.0418 -14.0418 -14.0277 -14.0277 -13.9275 -13.9275 -13.8883 -13.8883 -13.8145 -13.8145 -13.7605 -13.7605 -13.6389 -13.6389 -13.5901 -13.5901 -12.5607 -12.5607 -12.5316 -12.5316 -12.4612 -12.4612 -12.4245 -12.4245 -2.5717 -2.5717 -2.5397 -2.5397 -2.4574 -2.4574 -2.3877 -2.3877 -1.5273 -1.5273 -1.3123 -1.3123 -1.2496 -1.2496 -1.1901 -1.1901 -1.1428 -1.1428 -1.1161 -1.1161 -0.9603 -0.9603 -0.8922 -0.8922 -0.8278 -0.8278 -0.7813 -0.7813 -0.7359 -0.7359 -0.6671 -0.6671 2.5851 2.5851 2.7001 2.7001 2.7363 2.7363 2.7432 2.7432 2.9498 2.9498 3.0475 3.0475 3.0523 3.0523 3.0681 3.0681 3.2299 3.2299 3.3013 3.3013 3.4958 3.4958 3.6289 3.6289 3.6328 3.6328 3.7771 3.7771 4.1512 4.1512 4.1634 4.1634 5.0162 5.0162 5.0337 5.0337 5.2356 5.2356 5.2999 5.2999 10.4769 10.4769 10.7300 10.7300 10.9067 10.9067 11.1222 11.1222 11.6248 11.6248 11.7884 11.7884 11.8280 11.8280 12.0000 12.0000 12.0800 12.0800 12.1667 12.1667 12.1868 12.1868 12.3464 12.3464 12.4089 12.4089 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3906 0.1262 ( 8792 PWs) bands (ev): -32.9979 -32.9979 -32.9964 -32.9964 -32.9921 -32.9921 -32.9917 -32.9917 -17.5137 -17.5137 -17.4871 -17.4871 -17.4863 -17.4863 -17.4760 -17.4760 -15.1935 -15.1935 -15.0857 -15.0857 -14.8719 -14.8719 -14.8157 -14.8157 -14.4418 -14.4418 -14.3844 -14.3844 -14.1964 -14.1964 -14.1534 -14.1534 -14.0786 -14.0786 -14.0565 -14.0565 -13.9347 -13.9347 -13.9082 -13.9082 -13.8094 -13.8094 -13.8056 -13.8056 -13.5838 -13.5838 -13.5318 -13.5318 -12.5701 -12.5701 -12.5518 -12.5518 -12.4578 -12.4578 -12.4149 -12.4149 -2.5710 -2.5710 -2.5691 -2.5691 -2.4389 -2.4389 -2.4092 -2.4092 -1.4522 -1.4522 -1.2997 -1.2997 -1.2919 -1.2919 -1.2855 -1.2855 -1.1445 -1.1445 -0.9533 -0.9533 -0.9521 -0.9521 -0.8970 -0.8970 -0.8146 -0.8146 -0.7803 -0.7803 -0.7777 -0.7777 -0.6955 -0.6955 2.5171 2.5171 2.6553 2.6553 2.7121 2.7121 2.8676 2.8676 2.9340 2.9340 3.0237 3.0237 3.0843 3.0843 3.1550 3.1550 3.2520 3.2520 3.2938 3.2938 3.3465 3.3465 3.6414 3.6414 3.6754 3.6754 3.7370 3.7370 4.0824 4.0824 4.2116 4.2116 4.9862 4.9862 5.0877 5.0877 5.2094 5.2094 5.2898 5.2898 10.6320 10.6320 10.6375 10.6375 10.8151 10.8151 10.9558 10.9558 11.8566 11.8566 11.8749 11.8749 11.9473 11.9473 12.0010 12.0010 12.0401 12.0401 12.1828 12.1828 12.2399 12.2399 12.3797 12.3798 12.4093 12.4095 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3906 0.3419 ( 8788 PWs) bands (ev): -32.9966 -32.9966 -32.9951 -32.9951 -32.9937 -32.9937 -32.9927 -32.9927 -17.5103 -17.5103 -17.4984 -17.4984 -17.4799 -17.4799 -17.4734 -17.4734 -15.1311 -15.1311 -15.0372 -15.0372 -14.9684 -14.9684 -14.8952 -14.8952 -14.4218 -14.4218 -14.3936 -14.3936 -14.1877 -14.1877 -14.1679 -14.1679 -14.0595 -14.0595 -14.0407 -14.0407 -13.9277 -13.9277 -13.8994 -13.8994 -13.7699 -13.7699 -13.7336 -13.7336 -13.6316 -13.6316 -13.5867 -13.5867 -12.5428 -12.5428 -12.5230 -12.5230 -12.4816 -12.4816 -12.4474 -12.4474 -2.6938 -2.6938 -2.6375 -2.6375 -2.3748 -2.3748 -2.2839 -2.2839 -1.3870 -1.3870 -1.3294 -1.3294 -1.2490 -1.2490 -1.2277 -1.2277 -1.1255 -1.1255 -1.0375 -1.0375 -0.9930 -0.9930 -0.9348 -0.9348 -0.8486 -0.8486 -0.7802 -0.7802 -0.7334 -0.7334 -0.6654 -0.6654 2.4727 2.4727 2.5660 2.5660 2.6711 2.6711 2.7008 2.7008 2.9250 2.9250 2.9501 2.9501 3.0454 3.0454 3.1952 3.1952 3.3596 3.3596 3.3857 3.3857 3.4679 3.4679 3.6273 3.6273 3.7875 3.7875 3.8034 3.8034 4.0978 4.0978 4.1809 4.1809 4.9474 4.9474 4.9869 4.9869 5.2919 5.2919 5.3184 5.3184 10.4146 10.4146 10.4434 10.4434 11.0214 11.0214 11.1066 11.1066 11.8052 11.8052 11.8882 11.8882 11.9889 11.9889 12.1030 12.1030 12.1204 12.1204 12.1850 12.1850 12.2468 12.2468 12.3151 12.3151 12.4181 12.4181 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 8795 PWs) bands (ev): -33.0015 -33.0015 -32.9953 -32.9953 -32.9925 -32.9925 -32.9883 -32.9883 -17.5362 -17.5362 -17.5188 -17.5188 -17.4620 -17.4620 -17.4479 -17.4479 -15.1370 -15.1370 -15.0732 -15.0732 -14.9175 -14.9175 -14.8702 -14.8702 -14.3922 -14.3922 -14.3489 -14.3489 -14.2464 -14.2464 -14.1555 -14.1555 -14.0552 -14.0552 -13.9959 -13.9959 -13.9606 -13.9606 -13.9241 -13.9241 -13.8294 -13.8294 -13.8025 -13.8025 -13.6584 -13.6584 -13.5591 -13.5591 -12.5760 -12.5760 -12.5460 -12.5460 -12.4221 -12.4221 -12.4008 -12.4008 -2.6232 -2.6232 -2.4284 -2.4284 -2.3636 -2.3636 -2.2047 -2.2047 -1.6372 -1.6372 -1.3454 -1.3454 -1.3157 -1.3157 -1.2430 -1.2430 -1.1020 -1.1020 -1.0452 -1.0452 -0.9740 -0.9740 -0.9348 -0.9348 -0.9072 -0.9072 -0.6921 -0.6921 -0.6040 -0.6040 -0.5714 -0.5714 2.4566 2.4566 2.5889 2.5889 2.6983 2.6983 2.8120 2.8120 2.8192 2.8192 2.8733 2.8733 2.9843 2.9843 3.0713 3.0713 3.3214 3.3214 3.3581 3.3581 3.4756 3.4756 3.5530 3.5530 3.6076 3.6076 3.8994 3.8994 4.0838 4.0838 4.2489 4.2489 4.8788 4.8788 5.0678 5.0678 5.1633 5.1633 5.3493 5.3493 10.8585 10.8585 10.8654 10.8654 10.9281 10.9281 11.0232 11.0232 11.4804 11.4804 11.6282 11.6282 11.7185 11.7185 11.9064 11.9064 12.0371 12.0371 12.0946 12.0946 12.1347 12.1347 12.3186 12.3186 12.3958 12.3960 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.2158 ( 8781 PWs) bands (ev): -33.0000 -33.0000 -32.9969 -32.9969 -32.9914 -32.9914 -32.9893 -32.9893 -17.5313 -17.5313 -17.5226 -17.5226 -17.4584 -17.4584 -17.4514 -17.4514 -15.1026 -15.1026 -15.0470 -15.0470 -14.9621 -14.9621 -14.9287 -14.9287 -14.3864 -14.3864 -14.3143 -14.3143 -14.2603 -14.2603 -14.1581 -14.1581 -14.0518 -14.0518 -13.9745 -13.9745 -13.9599 -13.9599 -13.9118 -13.9118 -13.8151 -13.8151 -13.7557 -13.7557 -13.6889 -13.6889 -13.6185 -13.6185 -12.5391 -12.5391 -12.5123 -12.5123 -12.4535 -12.4535 -12.4320 -12.4320 -2.5400 -2.5400 -2.4241 -2.4241 -2.3870 -2.3870 -2.3322 -2.3322 -1.5406 -1.5406 -1.3867 -1.3867 -1.2410 -1.2410 -1.1746 -1.1746 -1.1054 -1.1054 -1.0859 -1.0859 -0.9521 -0.9521 -0.9158 -0.9158 -0.9032 -0.9032 -0.7505 -0.7505 -0.6880 -0.6880 -0.6186 -0.6186 2.5410 2.5410 2.7027 2.7027 2.7478 2.7478 2.7863 2.7863 2.8878 2.8878 2.9032 2.9032 2.9840 2.9840 3.0816 3.0816 3.1856 3.1856 3.2870 3.2870 3.4811 3.4811 3.5555 3.5555 3.6499 3.6499 3.8077 3.8077 4.0903 4.0903 4.1678 4.1678 4.9747 4.9747 5.0618 5.0618 5.1728 5.1728 5.2650 5.2650 10.8049 10.8049 10.8092 10.8092 11.0562 11.0562 11.1365 11.1365 11.4751 11.4751 11.7128 11.7128 11.7851 11.7851 11.8661 11.8661 12.0623 12.0623 12.1393 12.1393 12.1824 12.1824 12.3185 12.3185 12.3982 12.3982 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1953-0.0631 ( 8798 PWs) bands (ev): -33.0002 -33.0002 -32.9943 -32.9943 -32.9938 -32.9938 -32.9893 -32.9893 -17.5400 -17.5400 -17.4986 -17.4986 -17.4745 -17.4745 -17.4543 -17.4543 -15.1450 -15.1450 -15.0763 -15.0763 -14.8988 -14.8988 -14.8482 -14.8482 -14.4152 -14.4152 -14.3547 -14.3547 -14.2427 -14.2427 -14.1693 -14.1693 -14.0868 -14.0868 -14.0105 -14.0105 -13.9740 -13.9740 -13.9256 -13.9256 -13.8053 -13.8053 -13.7777 -13.7777 -13.6349 -13.6349 -13.5488 -13.5488 -12.5306 -12.5306 -12.5166 -12.5166 -12.4748 -12.4748 -12.4322 -12.4322 -2.5595 -2.5595 -2.4638 -2.4638 -2.3733 -2.3733 -2.2964 -2.2964 -1.5263 -1.5263 -1.3502 -1.3502 -1.3024 -1.3024 -1.2024 -1.2024 -1.1080 -1.1080 -1.0537 -1.0537 -0.9605 -0.9605 -0.9336 -0.9336 -0.8419 -0.8419 -0.7330 -0.7330 -0.6643 -0.6643 -0.6302 -0.6302 2.5208 2.5208 2.5636 2.5636 2.6900 2.6900 2.7743 2.7743 2.8499 2.8499 2.9159 2.9159 3.0731 3.0731 3.0864 3.0864 3.2587 3.2587 3.3225 3.3225 3.4232 3.4232 3.5361 3.5361 3.6493 3.6493 3.8261 3.8261 4.0595 4.0595 4.2553 4.2553 4.9424 4.9424 5.0487 5.0487 5.1747 5.1747 5.2873 5.2873 10.6443 10.6443 10.8846 10.8846 10.9882 10.9882 11.1101 11.1101 11.5749 11.5749 11.6788 11.6788 11.8020 11.8020 11.8771 11.8771 11.9833 11.9833 12.0826 12.0826 12.1711 12.1711 12.2841 12.2841 12.4055 12.4055 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1953 0.1527 ( 8782 PWs) bands (ev): -32.9990 -32.9990 -32.9955 -32.9955 -32.9924 -32.9924 -32.9907 -32.9907 -17.5224 -17.5224 -17.5128 -17.5128 -17.4794 -17.4794 -17.4516 -17.4516 -15.1018 -15.1018 -15.0429 -15.0429 -14.9579 -14.9579 -14.9364 -14.9364 -14.4099 -14.4099 -14.3401 -14.3401 -14.2116 -14.2116 -14.1370 -14.1370 -14.0689 -14.0689 -13.9849 -13.9849 -13.9547 -13.9547 -13.9031 -13.9031 -13.8212 -13.8212 -13.7618 -13.7618 -13.6803 -13.6803 -13.6107 -13.6107 -12.5583 -12.5583 -12.5343 -12.5343 -12.4330 -12.4330 -12.4195 -12.4195 -2.6291 -2.6291 -2.5093 -2.5093 -2.3367 -2.3367 -2.2321 -2.2321 -1.4535 -1.4535 -1.3758 -1.3758 -1.2598 -1.2598 -1.1847 -1.1847 -1.1427 -1.1427 -1.0467 -1.0467 -0.9909 -0.9909 -0.9458 -0.9458 -0.8344 -0.8344 -0.7435 -0.7435 -0.6716 -0.6716 -0.6396 -0.6396 2.4568 2.4568 2.5998 2.5998 2.6847 2.6847 2.7607 2.7607 2.8515 2.8515 2.9005 2.9005 3.0320 3.0320 3.0686 3.0686 3.3155 3.3155 3.4077 3.4077 3.4268 3.4268 3.5011 3.5011 3.6574 3.6574 3.8600 3.8600 4.0575 4.0575 4.2409 4.2409 4.9115 4.9115 5.0235 5.0235 5.2014 5.2014 5.3158 5.3158 10.5657 10.5657 10.7785 10.7785 10.9333 10.9333 11.2734 11.2734 11.6723 11.6723 11.7544 11.7544 11.8066 11.8066 11.9098 11.9098 12.0467 12.0467 12.1020 12.1020 12.2047 12.2047 12.2860 12.2860 12.4320 12.4321 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1953-0.2788 ( 8780 PWs) bands (ev): -32.9985 -32.9985 -32.9961 -32.9961 -32.9929 -32.9929 -32.9901 -32.9901 -17.5363 -17.5363 -17.5016 -17.5016 -17.4866 -17.4866 -17.4407 -17.4407 -15.1319 -15.1319 -15.0482 -15.0482 -14.9435 -14.9435 -14.9013 -14.9013 -14.4121 -14.4121 -14.3295 -14.3295 -14.2292 -14.2292 -14.1610 -14.1610 -14.0695 -14.0695 -13.9932 -13.9932 -13.9508 -13.9508 -13.8993 -13.8993 -13.8268 -13.8268 -13.7555 -13.7555 -13.6662 -13.6662 -13.6039 -13.6039 -12.5418 -12.5418 -12.5219 -12.5219 -12.4602 -12.4602 -12.4239 -12.4239 -2.5173 -2.5173 -2.4609 -2.4609 -2.3835 -2.3835 -2.3781 -2.3781 -1.4774 -1.4774 -1.3050 -1.3050 -1.2525 -1.2525 -1.1749 -1.1749 -1.1017 -1.1017 -1.0503 -1.0503 -0.9867 -0.9867 -0.8792 -0.8792 -0.8603 -0.8603 -0.7876 -0.7876 -0.7552 -0.7552 -0.6656 -0.6656 2.5896 2.5896 2.6533 2.6533 2.7154 2.7154 2.7765 2.7765 2.8002 2.8002 2.9574 2.9574 3.0687 3.0687 3.1012 3.1012 3.1983 3.1983 3.2829 3.2829 3.4324 3.4324 3.5839 3.5839 3.5936 3.5936 3.8101 3.8101 4.1050 4.1050 4.1487 4.1487 5.0172 5.0172 5.0306 5.0306 5.1624 5.1624 5.2513 5.2513 10.6711 10.6711 10.7938 10.7938 10.9126 10.9126 11.2099 11.2099 11.7303 11.7303 11.7673 11.7673 11.8098 11.8098 11.9527 11.9527 12.0439 12.0439 12.1646 12.1646 12.2477 12.2478 12.2706 12.2707 12.3467 12.3469 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3906 0.1262 ( 8798 PWs) bands (ev): -32.9976 -32.9976 -32.9964 -32.9964 -32.9920 -32.9920 -32.9916 -32.9916 -17.5361 -17.5361 -17.5134 -17.5134 -17.4645 -17.4645 -17.4545 -17.4545 -15.1731 -15.1731 -15.0830 -15.0830 -14.8568 -14.8568 -14.8313 -14.8313 -14.4444 -14.4444 -14.3684 -14.3684 -14.2132 -14.2132 -14.1848 -14.1848 -14.1043 -14.1043 -14.0166 -14.0166 -13.9529 -13.9529 -13.9117 -13.9117 -13.8278 -13.8278 -13.7842 -13.7842 -13.6104 -13.6104 -13.5356 -13.5356 -12.5459 -12.5459 -12.5345 -12.5345 -12.4703 -12.4703 -12.4168 -12.4168 -2.4611 -2.4611 -2.4397 -2.4397 -2.4317 -2.4317 -2.4306 -2.4306 -1.3986 -1.3986 -1.3224 -1.3224 -1.2930 -1.2930 -1.2643 -1.2643 -1.0733 -1.0733 -0.9376 -0.9376 -0.9117 -0.9117 -0.9023 -0.9023 -0.8976 -0.8976 -0.7973 -0.7973 -0.7648 -0.7648 -0.6782 -0.6782 2.5930 2.5930 2.5953 2.5953 2.6581 2.6581 2.7144 2.7144 2.8063 2.8063 3.0045 3.0045 3.0870 3.0870 3.1818 3.1818 3.2243 3.2243 3.2695 3.2695 3.3810 3.3810 3.6032 3.6032 3.6461 3.6461 3.6646 3.6646 4.0993 4.0993 4.2352 4.2352 5.0125 5.0125 5.0382 5.0382 5.1286 5.1286 5.2621 5.2621 10.6190 10.6190 10.8510 10.8510 10.9130 10.9130 11.0114 11.0114 11.7204 11.7204 11.7899 11.7899 11.9622 11.9622 11.9692 11.9692 12.0296 12.0296 12.1196 12.1196 12.2229 12.2229 12.2936 12.2936 12.4408 12.4409 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3906 0.3419 ( 8801 PWs) bands (ev): -32.9963 -32.9963 -32.9951 -32.9951 -32.9935 -32.9935 -32.9927 -32.9927 -17.5212 -17.5212 -17.4965 -17.4965 -17.4858 -17.4858 -17.4651 -17.4651 -15.1158 -15.1158 -15.0426 -15.0426 -14.9511 -14.9511 -14.9105 -14.9105 -14.4220 -14.4220 -14.3427 -14.3427 -14.2053 -14.2053 -14.1713 -14.1713 -14.0865 -14.0865 -13.9967 -13.9967 -13.9446 -13.9446 -13.8976 -13.8976 -13.8136 -13.8136 -13.7477 -13.7477 -13.6608 -13.6608 -13.6026 -13.6026 -12.5320 -12.5320 -12.5093 -12.5093 -12.4749 -12.4749 -12.4379 -12.4379 -2.5861 -2.5861 -2.5734 -2.5734 -2.3061 -2.3061 -2.2928 -2.2928 -1.3631 -1.3631 -1.3306 -1.3306 -1.2650 -1.2650 -1.2343 -1.2343 -1.0764 -1.0764 -1.0296 -1.0296 -0.9619 -0.9619 -0.9316 -0.9316 -0.8309 -0.8309 -0.7916 -0.7916 -0.7356 -0.7356 -0.6793 -0.6793 2.5008 2.5008 2.5597 2.5597 2.6584 2.6584 2.7319 2.7319 2.8487 2.8487 2.9272 2.9272 3.0569 3.0569 3.1063 3.1063 3.3061 3.3061 3.3734 3.3734 3.4251 3.4251 3.5149 3.5149 3.7137 3.7137 3.7171 3.7171 4.1281 4.1281 4.2126 4.2126 4.9628 4.9628 4.9773 4.9773 5.2174 5.2174 5.2806 5.2806 10.5262 10.5262 10.6483 10.6483 11.0670 11.0670 11.1152 11.1152 11.7061 11.7061 11.7776 11.7776 11.8894 11.8894 12.0420 12.0420 12.0930 12.0930 12.1237 12.1237 12.2430 12.2430 12.3860 12.3861 12.4609 12.4610 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 8790 PWs) bands (ev): -32.9985 -32.9985 -32.9951 -32.9951 -32.9929 -32.9929 -32.9902 -32.9902 -17.5483 -17.5483 -17.5198 -17.5198 -17.4613 -17.4613 -17.4424 -17.4424 -15.1150 -15.1150 -15.0531 -15.0531 -14.8913 -14.8913 -14.8638 -14.8638 -14.4574 -14.4574 -14.4078 -14.4078 -14.2384 -14.2384 -14.1991 -14.1991 -14.0842 -14.0842 -14.0361 -14.0361 -13.9368 -13.9368 -13.8896 -13.8896 -13.8338 -13.8338 -13.7737 -13.7737 -13.6060 -13.6060 -13.5703 -13.5703 -12.5996 -12.5996 -12.5889 -12.5889 -12.3864 -12.3864 -12.3729 -12.3729 -2.3907 -2.3907 -2.3654 -2.3654 -2.3055 -2.3055 -2.2482 -2.2482 -1.4339 -1.4339 -1.3800 -1.3800 -1.2332 -1.2332 -1.1329 -1.1329 -1.0809 -1.0809 -1.0392 -1.0392 -1.0028 -1.0028 -0.9029 -0.9029 -0.8978 -0.8978 -0.8242 -0.8242 -0.6752 -0.6752 -0.6098 -0.6098 2.5184 2.5184 2.5604 2.5604 2.7465 2.7465 2.7552 2.7552 2.7631 2.7631 2.8248 2.8248 3.0014 3.0014 3.1805 3.1805 3.2065 3.2065 3.2246 3.2246 3.3789 3.3789 3.4368 3.4368 3.5675 3.5675 3.7967 3.7967 4.0238 4.0238 4.1477 4.1477 4.9875 4.9875 5.0500 5.0500 5.0715 5.0715 5.1933 5.1933 10.8983 10.8983 11.0293 11.0293 11.2385 11.2385 11.2443 11.2443 11.6914 11.6914 11.7762 11.7762 11.7843 11.7843 11.8521 11.8521 11.9989 11.9989 12.0297 12.0297 12.1380 12.1380 12.1644 12.1644 12.3821 12.3822 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.2158 ( 8785 PWs) bands (ev): -32.9971 -32.9971 -32.9943 -32.9943 -32.9938 -32.9938 -32.9914 -32.9914 -17.5287 -17.5287 -17.5057 -17.5057 -17.4785 -17.4785 -17.4603 -17.4603 -15.0700 -15.0700 -15.0136 -15.0136 -14.9497 -14.9497 -14.9172 -14.9172 -14.4427 -14.4427 -14.3909 -14.3909 -14.2570 -14.2570 -14.2024 -14.2024 -14.0638 -14.0638 -14.0219 -14.0219 -13.9484 -13.9484 -13.9234 -13.9234 -13.7785 -13.7785 -13.7318 -13.7318 -13.6484 -13.6484 -13.6111 -13.6111 -12.5494 -12.5494 -12.5319 -12.5319 -12.4324 -12.4324 -12.4188 -12.4188 -2.3660 -2.3660 -2.3605 -2.3605 -2.3337 -2.3337 -2.2885 -2.2885 -1.4032 -1.4032 -1.3154 -1.3154 -1.2533 -1.2533 -1.1275 -1.1275 -1.0548 -1.0548 -1.0018 -1.0018 -0.9755 -0.9755 -0.9407 -0.9407 -0.9055 -0.9055 -0.7810 -0.7810 -0.7447 -0.7447 -0.6747 -0.6747 2.5409 2.5409 2.5818 2.5818 2.6421 2.6421 2.6864 2.6864 2.8777 2.8777 2.8938 2.8938 3.0586 3.0586 3.1096 3.1096 3.1924 3.1924 3.2458 3.2458 3.3737 3.3737 3.4143 3.4143 3.6697 3.6697 3.8034 3.8034 3.9769 3.9769 4.0587 4.0587 5.0113 5.0113 5.0458 5.0458 5.0736 5.0736 5.1498 5.1498 10.9729 10.9729 11.0762 11.0762 11.1686 11.1686 11.2294 11.2294 11.7590 11.7590 11.8177 11.8177 11.8569 11.8569 11.9506 11.9506 12.0203 12.0203 12.0876 12.0876 12.1704 12.1704 12.2156 12.2156 12.3211 12.3211 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1953-0.0631 ( 8810 PWs) bands (ev): -32.9980 -32.9980 -32.9956 -32.9956 -32.9925 -32.9925 -32.9906 -32.9906 -17.5587 -17.5587 -17.5371 -17.5371 -17.4456 -17.4456 -17.4306 -17.4306 -15.1079 -15.1079 -15.0488 -15.0488 -14.9376 -14.9376 -14.9045 -14.9045 -14.3906 -14.3906 -14.3500 -14.3500 -14.2245 -14.2245 -14.1727 -14.1727 -14.0629 -14.0629 -14.0153 -14.0153 -13.9541 -13.9541 -13.9111 -13.9111 -13.8336 -13.8336 -13.7869 -13.7869 -13.6701 -13.6701 -13.6246 -13.6246 -12.5411 -12.5411 -12.5335 -12.5335 -12.4262 -12.4262 -12.4070 -12.4070 -2.4392 -2.4392 -2.3777 -2.3777 -2.3079 -2.3079 -2.2235 -2.2235 -1.3756 -1.3756 -1.3307 -1.3307 -1.2676 -1.2676 -1.1730 -1.1730 -1.1104 -1.1104 -1.0211 -1.0211 -0.9593 -0.9593 -0.8750 -0.8750 -0.8514 -0.8514 -0.7838 -0.7838 -0.7280 -0.7280 -0.6487 -0.6487 2.4379 2.4379 2.5315 2.5315 2.6113 2.6113 2.6857 2.6857 2.7649 2.7649 2.8611 2.8611 3.1109 3.1109 3.1737 3.1737 3.2226 3.2226 3.3120 3.3120 3.3612 3.3612 3.4392 3.4392 3.5590 3.5590 3.7185 3.7185 4.0874 4.0874 4.1965 4.1965 4.9988 4.9988 5.0343 5.0343 5.0708 5.0708 5.1730 5.1730 10.7818 10.7818 10.9387 10.9387 11.2563 11.2563 11.3328 11.3328 11.5125 11.5125 11.7005 11.7005 11.8600 11.8600 11.8640 11.8640 11.9904 11.9904 12.1070 12.1070 12.2127 12.2127 12.2635 12.2636 12.3646 12.3646 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1953 0.1527 ( 8797 PWs) bands (ev): -32.9968 -32.9968 -32.9942 -32.9942 -32.9938 -32.9938 -32.9920 -32.9920 -17.5226 -17.5226 -17.5012 -17.5012 -17.4823 -17.4823 -17.4712 -17.4712 -15.0760 -15.0760 -15.0281 -15.0281 -14.9384 -14.9384 -14.9156 -14.9156 -14.4157 -14.4157 -14.3654 -14.3654 -14.2622 -14.2622 -14.2095 -14.2095 -14.0550 -14.0550 -14.0224 -14.0224 -13.9362 -13.9362 -13.9162 -13.9162 -13.8083 -13.8083 -13.7540 -13.7540 -13.6549 -13.6549 -13.6163 -13.6163 -12.5659 -12.5659 -12.5490 -12.5490 -12.4088 -12.4088 -12.3999 -12.3999 -2.4090 -2.4090 -2.3778 -2.3778 -2.2820 -2.2820 -2.2708 -2.2708 -1.3753 -1.3753 -1.3204 -1.3204 -1.2794 -1.2794 -1.2212 -1.2212 -1.1016 -1.1016 -1.0347 -1.0347 -0.9193 -0.9193 -0.8992 -0.8992 -0.8285 -0.8285 -0.7813 -0.7813 -0.7306 -0.7306 -0.6645 -0.6645 2.5313 2.5313 2.5689 2.5689 2.7208 2.7208 2.7275 2.7275 2.8184 2.8184 2.8600 2.8600 3.0074 3.0074 3.0691 3.0691 3.1915 3.1915 3.2417 3.2417 3.3730 3.3730 3.3929 3.3929 3.5858 3.5858 3.6894 3.6894 4.0989 4.0989 4.1913 4.1913 4.9859 4.9859 5.0343 5.0343 5.0991 5.0991 5.1732 5.1732 10.9288 10.9288 11.0609 11.0609 11.1240 11.1240 11.1936 11.1936 11.6053 11.6053 11.7448 11.7448 11.7876 11.7876 11.8197 11.8197 12.0130 12.0130 12.0312 12.0312 12.1956 12.1956 12.3115 12.3115 12.3948 12.3948 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1953-0.2788 ( 8808 PWs) bands (ev): -32.9965 -32.9965 -32.9944 -32.9944 -32.9940 -32.9940 -32.9918 -32.9918 -17.5427 -17.5427 -17.5262 -17.5262 -17.4633 -17.4633 -17.4415 -17.4415 -15.0725 -15.0725 -15.0251 -15.0251 -14.9622 -14.9622 -14.9486 -14.9486 -14.3956 -14.3956 -14.3563 -14.3563 -14.2296 -14.2296 -14.1553 -14.1553 -14.0520 -14.0520 -14.0213 -14.0213 -13.9481 -13.9481 -13.9071 -13.9071 -13.8024 -13.8024 -13.7666 -13.7666 -13.6982 -13.6982 -13.6574 -13.6574 -12.5230 -12.5230 -12.5012 -12.5012 -12.4507 -12.4507 -12.4286 -12.4286 -2.4534 -2.4534 -2.3928 -2.3928 -2.2737 -2.2737 -2.2542 -2.2542 -1.3886 -1.3886 -1.2701 -1.2701 -1.2326 -1.2326 -1.1595 -1.1595 -1.0938 -1.0938 -0.9833 -0.9833 -0.9544 -0.9544 -0.9366 -0.9366 -0.8450 -0.8450 -0.8037 -0.8037 -0.7476 -0.7476 -0.6927 -0.6927 2.4540 2.4540 2.5633 2.5633 2.6203 2.6203 2.6439 2.6439 2.8413 2.8413 2.8825 2.8825 3.1065 3.1065 3.1548 3.1548 3.1871 3.1871 3.2930 3.2930 3.3256 3.3256 3.4519 3.4519 3.6293 3.6293 3.7184 3.7184 4.0913 4.0913 4.1039 4.1039 4.9899 4.9899 5.0271 5.0271 5.0905 5.0905 5.1570 5.1570 10.8593 10.8593 10.9345 10.9345 11.1856 11.1856 11.3821 11.3821 11.6182 11.6182 11.7236 11.7236 11.7982 11.7982 11.9363 11.9363 12.0162 12.0162 12.0568 12.0568 12.2205 12.2205 12.3425 12.3426 12.3874 12.3875 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3906 0.1262 ( 8806 PWs) bands (ev): -32.9970 -32.9970 -32.9965 -32.9965 -32.9917 -32.9917 -32.9915 -32.9915 -17.5664 -17.5664 -17.5577 -17.5577 -17.4254 -17.4254 -17.4213 -17.4213 -15.1171 -15.1171 -15.0584 -15.0584 -14.9666 -14.9666 -14.9333 -14.9333 -14.3190 -14.3190 -14.2803 -14.2803 -14.2174 -14.2174 -14.1410 -14.1410 -14.0154 -14.0154 -13.9883 -13.9883 -13.9465 -13.9465 -13.9037 -13.9037 -13.8506 -13.8506 -13.8297 -13.8297 -13.7704 -13.7704 -13.6922 -13.6922 -12.5103 -12.5103 -12.4989 -12.4989 -12.4475 -12.4475 -12.4161 -12.4161 -2.4685 -2.4685 -2.4671 -2.4671 -2.2279 -2.2279 -2.2226 -2.2226 -1.3068 -1.3068 -1.2789 -1.2789 -1.2554 -1.2554 -1.2378 -1.2378 -1.1001 -1.1001 -1.0403 -1.0403 -0.9219 -0.9219 -0.8341 -0.8341 -0.8122 -0.8122 -0.7690 -0.7690 -0.7598 -0.7598 -0.7197 -0.7197 2.3988 2.3988 2.4597 2.4597 2.5417 2.5417 2.6080 2.6080 2.7545 2.7545 2.9006 2.9006 3.1482 3.1482 3.2129 3.2129 3.2507 3.2507 3.3151 3.3151 3.3866 3.3866 3.4328 3.4328 3.5929 3.5929 3.6284 3.6284 4.1574 4.1574 4.2333 4.2333 4.9609 4.9609 5.0032 5.0032 5.1003 5.1003 5.1809 5.1809 10.7071 10.7071 10.8269 10.8269 11.2276 11.2276 11.3142 11.3142 11.5365 11.5365 11.6083 11.6083 11.8645 11.8645 11.9536 11.9536 12.0429 12.0429 12.1142 12.1142 12.2719 12.2719 12.3509 12.3509 12.5028 12.5029 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3906 0.3419 ( 8817 PWs) bands (ev): -32.9957 -32.9957 -32.9952 -32.9952 -32.9930 -32.9930 -32.9927 -32.9927 -17.5344 -17.5344 -17.5249 -17.5249 -17.4637 -17.4637 -17.4553 -17.4553 -15.0667 -15.0667 -15.0212 -15.0212 -14.9665 -14.9665 -14.9561 -14.9561 -14.3512 -14.3512 -14.3126 -14.3126 -14.2671 -14.2671 -14.2003 -14.2003 -14.0322 -14.0322 -13.9884 -13.9884 -13.9584 -13.9584 -13.9303 -13.9303 -13.7998 -13.7998 -13.7635 -13.7635 -13.7139 -13.7139 -13.6747 -13.6747 -12.5205 -12.5205 -12.4925 -12.4925 -12.4513 -12.4513 -12.4285 -12.4285 -2.4608 -2.4608 -2.3516 -2.3516 -2.3270 -2.3270 -2.2252 -2.2252 -1.3543 -1.3543 -1.3301 -1.3301 -1.2389 -1.2389 -1.2262 -1.2262 -1.0656 -1.0656 -1.0547 -1.0547 -0.9389 -0.9389 -0.8934 -0.8934 -0.7989 -0.7989 -0.7846 -0.7846 -0.7050 -0.7050 -0.6950 -0.6950 2.4474 2.4474 2.5578 2.5578 2.6498 2.6498 2.6942 2.6942 2.7904 2.7904 2.8720 2.8720 3.0259 3.0259 3.1180 3.1180 3.1992 3.1992 3.2989 3.2989 3.3572 3.3572 3.4112 3.4112 3.5872 3.5872 3.6053 3.6053 4.1746 4.1746 4.2171 4.2171 4.9822 4.9822 5.0269 5.0269 5.0949 5.0949 5.1742 5.1742 10.8059 10.8059 10.9956 10.9956 11.0753 11.0753 11.3306 11.3306 11.5119 11.5119 11.6243 11.6243 11.7466 11.7466 11.8102 11.8102 12.0527 12.0527 12.0671 12.0671 12.2279 12.2279 12.3288 12.3288 12.5800 12.5801 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.9027 ev ! total energy = -740.33015289 Ry Harris-Foulkes estimate = -740.33015290 Ry estimated scf accuracy < 9.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -288.40832590 Ry hartree contribution = 206.03452946 Ry xc contribution = -158.34217333 Ry ewald contribution = -499.61418311 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file CaCO3.save init_run : 4.31s CPU 4.49s WALL ( 1 calls) electrons : 291.32s CPU 294.72s WALL ( 1 calls) Called by init_run: wfcinit : 3.89s CPU 3.97s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 264.62s CPU 267.54s WALL ( 18 calls) sum_band : 24.90s CPU 25.32s WALL ( 18 calls) v_of_rho : 0.15s CPU 0.14s WALL ( 19 calls) v_h : 0.01s CPU 0.01s WALL ( 19 calls) v_xc : 0.14s CPU 0.13s WALL ( 19 calls) newd : 1.52s CPU 1.56s WALL ( 19 calls) mix_rho : 0.10s CPU 0.11s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.30s WALL ( 777 calls) cegterg : 260.95s CPU 263.71s WALL ( 384 calls) Called by sum_band: sum_band:bec : 2.83s CPU 2.78s WALL ( 378 calls) addusdens : 0.91s CPU 0.90s WALL ( 18 calls) Called by *egterg: h_psi : 120.81s CPU 122.98s WALL ( 2420 calls) s_psi : 14.14s CPU 14.28s WALL ( 2420 calls) g_psi : 0.12s CPU 0.18s WALL ( 2015 calls) cdiaghg : 99.99s CPU 100.41s WALL ( 2399 calls) cegterg:over : 12.32s CPU 12.38s WALL ( 2015 calls) cegterg:upda : 8.21s CPU 8.11s WALL ( 2015 calls) cegterg:last : 3.36s CPU 3.41s WALL ( 426 calls) cdiaghg:chol : 5.08s CPU 5.12s WALL ( 2399 calls) cdiaghg:inve : 3.92s CPU 3.94s WALL ( 2399 calls) cdiaghg:para : 7.76s CPU 7.90s WALL ( 4798 calls) Called by h_psi: h_psi:vloc : 95.00s CPU 97.17s WALL ( 2420 calls) h_psi:vnl : 25.48s CPU 25.49s WALL ( 2420 calls) add_vuspsi : 12.36s CPU 12.34s WALL ( 2420 calls) General routines calbec : 17.22s CPU 17.42s WALL ( 2798 calls) fft : 0.36s CPU 0.35s WALL ( 573 calls) ffts : 0.04s CPU 0.04s WALL ( 148 calls) fftw : 105.54s CPU 107.98s WALL ( 820220 calls) interpolate : 0.14s CPU 0.14s WALL ( 148 calls) Parallel routines fft_scatter : 70.49s CPU 72.21s WALL ( 820941 calls) PWSCF : 5m 3.40s CPU 5m10.08s WALL This run was terminated on: 6: 2:35 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=