Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:27:39 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized 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 38 22 6 2142 936 144 Max 39 23 7 2149 958 150 Sum 2761 1597 461 154383 68267 10499 bravais-lattice index = 14 lattice parameter (alat) = 10.4424 a.u. unit-cell volume = 1568.0899 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 138.00 number of Kohn-Sham states= 166 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)= 10.442437 celldm(2)= 0.983930 celldm(3)= 1.710419 celldm(4)= 0.574829 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 0.983930 0.000000 ) a(3) = ( 0.000000 0.983197 1.399591 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.016332 -0.713962 ) b(3) = ( 0.000000 0.000000 0.714495 ) 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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. # 4 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Fe 8.00 55.84500 Fe( 1.00) Sb 5.00 121.76000 Sb( 1.00) Ca 10.00 40.07800 Ca( 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 ) ( 0.4915987 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6997954 ) 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 ) ( 0.4915987 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6997954 ) 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= 24 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 0.2381648), wk = 0.0333333 k( 3) = ( 0.0000000 0.2032664 -0.1427925), wk = 0.0333333 k( 4) = ( 0.0000000 0.2032664 0.0953724), wk = 0.0333333 k( 5) = ( 0.0000000 0.2032664 -0.3809573), wk = 0.0333333 k( 6) = ( 0.0000000 0.4065329 -0.2855850), wk = 0.0333333 k( 7) = ( 0.0000000 0.4065329 -0.0474201), wk = 0.0333333 k( 8) = ( 0.0000000 0.4065329 -0.5237498), wk = 0.0333333 k( 9) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0333333 k( 10) = ( 0.2500000 -0.0000000 0.2381648), wk = 0.0666667 k( 11) = ( 0.2500000 0.2032664 -0.1427925), wk = 0.0666667 k( 12) = ( 0.2500000 0.2032664 0.0953724), wk = 0.0666667 k( 13) = ( 0.2500000 0.2032664 -0.3809573), wk = 0.0666667 k( 14) = ( 0.2500000 0.4065329 -0.2855850), wk = 0.0666667 k( 15) = ( 0.2500000 0.4065329 -0.0474201), wk = 0.0666667 k( 16) = ( 0.2500000 0.4065329 -0.5237498), wk = 0.0666667 k( 17) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0166667 k( 18) = ( -0.5000000 0.0000000 0.2381648), wk = 0.0333333 k( 19) = ( -0.5000000 0.2032664 -0.1427925), wk = 0.0333333 k( 20) = ( -0.5000000 0.2032664 0.0953724), wk = 0.0333333 k( 21) = ( -0.5000000 0.2032664 -0.3809573), wk = 0.0333333 k( 22) = ( -0.5000000 0.4065329 -0.2855850), wk = 0.0333333 k( 23) = ( -0.5000000 0.4065329 -0.0474201), wk = 0.0333333 k( 24) = ( -0.5000000 0.4065329 -0.5237498), wk = 0.0333333 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 0.2000000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0333333 k( 6) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0333333 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0333333 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0333333 k( 9) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0333333 k( 10) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0666667 k( 11) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0666667 k( 12) = ( 0.2500000 0.2000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.2500000 0.2000000 -0.3333333), wk = 0.0666667 k( 14) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0666667 k( 15) = ( 0.2500000 0.4000000 0.3333333), wk = 0.0666667 k( 16) = ( 0.2500000 0.4000000 -0.3333333), wk = 0.0666667 k( 17) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0166667 k( 18) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0333333 k( 19) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0333333 k( 20) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0333333 k( 21) = ( -0.5000000 0.2000000 -0.3333333), wk = 0.0333333 k( 22) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0333333 k( 23) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0333333 k( 24) = ( -0.5000000 0.4000000 -0.3333333), wk = 0.0333333 Dense grid: 154383 G-vectors FFT dimensions: ( 60, 60, 108) Smooth grid: 68267 G-vectors FFT dimensions: ( 45, 45, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.62 Mb ( 246, 166) NL pseudopotentials 0.83 Mb ( 123, 440) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2143) G-vector shells 0.02 Mb ( 2023) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.49 Mb ( 246, 664) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 2.23 Mb ( 440, 2, 166) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 137.97833, renormalised to 138.00000 Starting wfc are 212 randomized atomic wfcs total cpu time spent up to now is 21.4 secs per-process dynamical memory: 73.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.8 total cpu time spent up to now is 46.0 secs total energy = -848.06054313 Ry Harris-Foulkes estimate = -853.55062668 Ry estimated scf accuracy < 7.13742170 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-03, avg # of iterations = 5.8 total cpu time spent up to now is 77.4 secs total energy = -845.43812030 Ry Harris-Foulkes estimate = -860.86343050 Ry estimated scf accuracy < 50.25837045 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-03, avg # of iterations = 4.4 total cpu time spent up to now is 98.2 secs total energy = -849.10041284 Ry Harris-Foulkes estimate = -854.06796338 Ry estimated scf accuracy < 28.26932852 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-03, avg # of iterations = 3.2 total cpu time spent up to now is 117.7 secs total energy = -852.48588833 Ry Harris-Foulkes estimate = -852.51529004 Ry estimated scf accuracy < 0.11415860 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.27E-05, avg # of iterations = 7.9 negative rho (up, down): 6.289E-05 0.000E+00 total cpu time spent up to now is 151.3 secs total energy = -852.65651618 Ry Harris-Foulkes estimate = -852.67847404 Ry estimated scf accuracy < 0.07784963 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.64E-05, avg # of iterations = 14.1 negative rho (up, down): 5.895E-03 0.000E+00 total cpu time spent up to now is 179.8 secs total energy = -852.65387413 Ry Harris-Foulkes estimate = -852.66607950 Ry estimated scf accuracy < 0.05345837 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-05, avg # of iterations = 9.5 negative rho (up, down): 2.115E-02 0.000E+00 total cpu time spent up to now is 211.3 secs total energy = -852.66998922 Ry Harris-Foulkes estimate = -852.66566168 Ry estimated scf accuracy < 0.01894726 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.37E-05, avg # of iterations = 6.6 negative rho (up, down): 1.250E-03 0.000E+00 total cpu time spent up to now is 236.3 secs total energy = -852.65303847 Ry Harris-Foulkes estimate = -852.67376816 Ry estimated scf accuracy < 0.01576647 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 2.9 negative rho (up, down): 8.163E-05 0.000E+00 total cpu time spent up to now is 255.5 secs total energy = -852.65591759 Ry Harris-Foulkes estimate = -852.66172889 Ry estimated scf accuracy < 0.01394985 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 2.0 negative rho (up, down): 1.113E-04 0.000E+00 total cpu time spent up to now is 272.5 secs total energy = -852.65759441 Ry Harris-Foulkes estimate = -852.65841912 Ry estimated scf accuracy < 0.00471642 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 3.42E-06, avg # of iterations = 5.5 negative rho (up, down): 7.059E-04 0.000E+00 total cpu time spent up to now is 292.9 secs total energy = -852.65799946 Ry Harris-Foulkes estimate = -852.65804278 Ry estimated scf accuracy < 0.00206139 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.49E-06, avg # of iterations = 6.5 negative rho (up, down): 5.674E-04 0.000E+00 total cpu time spent up to now is 316.7 secs total energy = -852.65829327 Ry Harris-Foulkes estimate = -852.65862826 Ry estimated scf accuracy < 0.00106075 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.69E-07, avg # of iterations = 2.8 negative rho (up, down): 1.394E-05 0.000E+00 total cpu time spent up to now is 334.4 secs total energy = -852.65680084 Ry Harris-Foulkes estimate = -852.65842915 Ry estimated scf accuracy < 0.00068366 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-07, avg # of iterations = 7.6 total cpu time spent up to now is 366.1 secs total energy = -852.65669191 Ry Harris-Foulkes estimate = -852.65753955 Ry estimated scf accuracy < 0.00056172 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-07, avg # of iterations = 2.7 total cpu time spent up to now is 385.3 secs total energy = -852.65745350 Ry Harris-Foulkes estimate = -852.65733901 Ry estimated scf accuracy < 0.00013175 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.55E-08, avg # of iterations = 2.0 total cpu time spent up to now is 401.2 secs total energy = -852.65718674 Ry Harris-Foulkes estimate = -852.65746805 Ry estimated scf accuracy < 0.00015725 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.55E-08, avg # of iterations = 2.0 total cpu time spent up to now is 418.4 secs total energy = -852.65663092 Ry Harris-Foulkes estimate = -852.65725524 Ry estimated scf accuracy < 0.00012166 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.82E-08, avg # of iterations = 3.0 total cpu time spent up to now is 439.0 secs total energy = -852.65703813 Ry Harris-Foulkes estimate = -852.65702332 Ry estimated scf accuracy < 0.00002270 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 2.2 total cpu time spent up to now is 456.9 secs total energy = -852.65706817 Ry Harris-Foulkes estimate = -852.65705288 Ry estimated scf accuracy < 0.00001714 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-08, avg # of iterations = 2.0 total cpu time spent up to now is 473.5 secs total energy = -852.65701507 Ry Harris-Foulkes estimate = -852.65707179 Ry estimated scf accuracy < 0.00001992 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-08, avg # of iterations = 2.0 total cpu time spent up to now is 491.2 secs total energy = -852.65698149 Ry Harris-Foulkes estimate = -852.65703295 Ry estimated scf accuracy < 0.00001295 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.38E-09, avg # of iterations = 3.0 total cpu time spent up to now is 511.2 secs total energy = -852.65700664 Ry Harris-Foulkes estimate = -852.65700931 Ry estimated scf accuracy < 0.00000185 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-09, avg # of iterations = 3.0 total cpu time spent up to now is 532.7 secs total energy = -852.65700903 Ry Harris-Foulkes estimate = -852.65700935 Ry estimated scf accuracy < 0.00000067 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-10, avg # of iterations = 3.0 total cpu time spent up to now is 553.4 secs total energy = -852.65700959 Ry Harris-Foulkes estimate = -852.65700964 Ry estimated scf accuracy < 0.00000035 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-10, avg # of iterations = 2.1 total cpu time spent up to now is 570.0 secs total energy = -852.65700974 Ry Harris-Foulkes estimate = -852.65700967 Ry estimated scf accuracy < 0.00000006 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-11, avg # of iterations = 3.1 total cpu time spent up to now is 590.0 secs total energy = -852.65700960 Ry Harris-Foulkes estimate = -852.65700978 Ry estimated scf accuracy < 0.00000009 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-11, avg # of iterations = 2.0 total cpu time spent up to now is 607.9 secs total energy = -852.65700946 Ry Harris-Foulkes estimate = -852.65700966 Ry estimated scf accuracy < 0.00000006 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-11, avg # of iterations = 3.0 total cpu time spent up to now is 627.7 secs total energy = -852.65700960 Ry Harris-Foulkes estimate = -852.65700958 Ry estimated scf accuracy < 0.00000002 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-11, avg # of iterations = 2.0 total cpu time spent up to now is 645.7 secs total energy = -852.65700957 Ry Harris-Foulkes estimate = -852.65700962 Ry estimated scf accuracy < 0.00000003 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-11, avg # of iterations = 2.0 total cpu time spent up to now is 663.0 secs total energy = -852.65700954 Ry Harris-Foulkes estimate = -852.65700959 Ry estimated scf accuracy < 0.00000002 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-11, avg # of iterations = 2.0 total cpu time spent up to now is 680.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8531 PWs) bands (ev): -29.9269 -29.9269 -29.9191 -29.9191 -29.9101 -29.9101 -29.9038 -29.9038 -11.6323 -11.6323 -11.5057 -11.5057 -11.3998 -11.3998 -11.2858 -11.2858 -11.2228 -11.2228 -11.1149 -11.1149 -11.0610 -11.0610 -10.9965 -10.9965 -10.9157 -10.9157 -10.8878 -10.8878 -10.8584 -10.8584 -10.8470 -10.8470 -10.3822 -10.3822 -9.3476 -9.3476 -8.8902 -8.8902 -8.7010 -8.7010 -8.6664 -8.6664 -8.6315 -8.6315 -8.4549 -8.4549 -8.3706 -8.3706 -8.3282 -8.3282 -8.0431 -8.0431 -7.9761 -7.9761 -7.9295 -7.9295 -0.6803 -0.6803 -0.0499 -0.0499 3.0348 3.0348 3.2317 3.2317 3.3159 3.3159 3.3655 3.3655 3.5392 3.5392 3.9973 3.9973 3.9987 3.9987 4.1247 4.1247 4.5367 4.5367 4.5771 4.5771 4.6168 4.6168 4.9158 4.9158 4.9643 4.9643 4.9975 4.9975 5.3985 5.3985 5.5887 5.5887 5.6693 5.6693 5.6879 5.6879 6.1479 6.1479 6.4304 6.4304 6.4663 6.4663 6.5319 6.5319 6.7128 6.7128 6.9028 6.9028 6.9816 6.9816 7.0446 7.0446 7.0670 7.0670 7.1133 7.1133 7.2177 7.2177 7.3174 7.3174 7.3885 7.3885 7.4075 7.4075 7.4328 7.4328 7.4690 7.4690 8.8800 8.8800 9.0969 9.0969 9.1790 9.1790 9.2304 9.2304 9.2944 9.2944 9.5922 9.5922 10.0303 10.0303 11.0469 11.0469 11.3410 11.3410 11.4598 11.4598 11.4799 11.4799 13.6400 13.6400 14.1025 14.1025 14.2312 14.2312 14.4264 14.4264 14.6080 14.6080 14.6667 14.6667 14.8082 14.8083 15.3464 15.3472 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.2382 ( 8528 PWs) bands (ev): -29.9249 -29.9249 -29.9210 -29.9210 -29.9085 -29.9085 -29.9054 -29.9054 -11.5539 -11.5539 -11.4864 -11.4864 -11.4133 -11.4133 -11.3429 -11.3429 -11.2098 -11.2098 -11.1406 -11.1406 -11.0656 -11.0656 -11.0171 -11.0171 -10.9758 -10.9758 -10.9194 -10.9194 -10.8722 -10.8722 -10.8568 -10.8568 -10.0923 -10.0923 -9.6176 -9.6176 -8.8575 -8.8575 -8.7492 -8.7492 -8.6182 -8.6182 -8.5838 -8.5838 -8.4640 -8.4640 -8.4471 -8.4471 -8.1786 -8.1786 -8.0184 -8.0184 -7.9953 -7.9953 -7.9709 -7.9709 -0.4648 -0.4648 -0.1370 -0.1370 2.8958 2.8958 2.9630 2.9630 3.1882 3.1882 3.3606 3.3606 3.3943 3.3943 3.4980 3.4980 4.1420 4.1420 4.4239 4.4239 4.7177 4.7177 4.7276 4.7276 4.8778 4.8778 4.9274 4.9274 4.9855 4.9855 5.1550 5.1550 5.2179 5.2179 5.3173 5.3173 5.8382 5.8382 5.9609 5.9609 6.2459 6.2459 6.3804 6.3804 6.5462 6.5462 6.5622 6.5622 6.7344 6.7344 6.7409 6.7409 6.8699 6.8699 7.0474 7.0474 7.1023 7.1023 7.1442 7.1442 7.2300 7.2300 7.2577 7.2577 7.3313 7.3313 7.3364 7.3364 7.4135 7.4135 7.5002 7.5002 9.0904 9.0904 9.1509 9.1509 9.1840 9.1840 9.2638 9.2638 9.3468 9.3468 9.4920 9.4920 10.1228 10.1228 10.7712 10.7712 11.4341 11.4341 11.4685 11.4685 11.6950 11.6950 12.8763 12.8763 14.3128 14.3128 14.4073 14.4073 14.5332 14.5332 14.6429 14.6429 14.7659 14.7659 14.8846 14.8846 15.0645 15.0645 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0135 0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2033-0.1428 ( 8535 PWs) bands (ev): -29.9245 -29.9245 -29.9183 -29.9183 -29.9110 -29.9110 -29.9057 -29.9057 -11.5895 -11.5895 -11.4893 -11.4893 -11.4041 -11.4041 -11.3503 -11.3503 -11.2376 -11.2376 -11.1167 -11.1167 -11.0894 -11.0894 -11.0334 -11.0334 -10.9996 -10.9996 -10.9212 -10.9212 -10.8927 -10.8927 -10.8542 -10.8542 -10.0443 -10.0443 -9.4389 -9.4389 -8.7831 -8.7831 -8.7097 -8.7097 -8.6583 -8.6583 -8.6308 -8.6308 -8.5445 -8.5445 -8.4315 -8.4315 -8.2171 -8.2171 -8.0486 -8.0486 -7.9884 -7.9884 -7.9696 -7.9696 -0.4508 -0.4508 0.0045 0.0045 2.7887 2.7887 2.8472 2.8472 3.1284 3.1284 3.3104 3.3104 3.3901 3.3901 3.7391 3.7391 4.2301 4.2301 4.5608 4.5608 4.5976 4.5976 4.6609 4.6609 4.6922 4.6922 5.1113 5.1113 5.1284 5.1284 5.1462 5.1462 5.2161 5.2161 5.3167 5.3167 5.6002 5.6002 6.0106 6.0106 6.1960 6.1960 6.3134 6.3134 6.5225 6.5225 6.5854 6.5854 6.6104 6.6104 6.7514 6.7514 6.8167 6.8167 6.9418 6.9418 6.9874 6.9874 7.0815 7.0815 7.2430 7.2430 7.2790 7.2790 7.3294 7.3294 7.4150 7.4150 7.4808 7.4808 7.4867 7.4867 9.0798 9.0798 9.1781 9.1781 9.2279 9.2279 9.2519 9.2519 9.3321 9.3321 9.4928 9.4928 10.1169 10.1169 11.1068 11.1068 11.2506 11.2506 11.2757 11.2757 11.4861 11.4861 13.2282 13.2282 14.3920 14.3920 14.4799 14.4799 14.5540 14.5540 14.6668 14.6669 14.7296 14.7296 15.0255 15.0255 15.2140 15.2140 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0128 0.0128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2033 0.0954 ( 8556 PWs) bands (ev): -29.9249 -29.9249 -29.9180 -29.9180 -29.9113 -29.9113 -29.9054 -29.9054 -11.6048 -11.6048 -11.4953 -11.4953 -11.3986 -11.3986 -11.3341 -11.3341 -11.2483 -11.2483 -11.1234 -11.1234 -11.0707 -11.0707 -11.0177 -11.0177 -11.0155 -11.0155 -10.9122 -10.9122 -10.8836 -10.8836 -10.8537 -10.8537 -10.1075 -10.1075 -9.3559 -9.3559 -8.8633 -8.8633 -8.7281 -8.7281 -8.6588 -8.6588 -8.6255 -8.6255 -8.4523 -8.4523 -8.3633 -8.3633 -8.3185 -8.3185 -8.0353 -8.0353 -8.0134 -8.0134 -7.9648 -7.9648 -0.4827 -0.4827 -0.0005 -0.0005 2.8463 2.8463 3.0133 3.0133 3.1892 3.1892 3.2813 3.2813 3.4121 3.4121 3.5013 3.5013 4.2007 4.2007 4.5063 4.5063 4.6678 4.6678 4.6745 4.6745 4.8262 4.8262 5.0324 5.0324 5.0957 5.0957 5.1311 5.1311 5.1540 5.1540 5.4359 5.4359 5.7028 5.7028 5.9308 5.9308 6.1498 6.1498 6.2535 6.2535 6.5930 6.5930 6.6027 6.6027 6.6644 6.6644 6.6900 6.6900 6.7928 6.7928 6.8321 6.8321 7.0053 7.0053 7.0894 7.0894 7.2685 7.2685 7.2871 7.2871 7.3517 7.3517 7.3911 7.3911 7.4712 7.4712 7.4895 7.4895 9.0078 9.0078 9.1792 9.1792 9.2065 9.2065 9.2533 9.2533 9.3117 9.3117 9.5487 9.5487 10.0875 10.0875 11.1853 11.1853 11.2637 11.2637 11.2718 11.2718 11.4607 11.4607 13.3195 13.3195 14.2888 14.2888 14.3846 14.3846 14.5827 14.5827 14.6921 14.6922 14.7870 14.7871 15.0724 15.0724 15.1521 15.1522 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2033-0.3810 ( 8526 PWs) bands (ev): -29.9218 -29.9218 -29.9211 -29.9211 -29.9087 -29.9087 -29.9081 -29.9081 -11.5321 -11.5321 -11.4550 -11.4550 -11.4302 -11.4302 -11.3840 -11.3840 -11.2187 -11.2187 -11.1374 -11.1374 -11.1019 -11.1019 -11.0543 -11.0543 -10.9771 -10.9771 -10.9534 -10.9534 -10.9316 -10.9316 -10.8600 -10.8600 -9.7934 -9.7934 -9.6695 -9.6695 -8.8386 -8.8386 -8.7806 -8.7806 -8.6226 -8.6226 -8.5799 -8.5799 -8.5051 -8.5051 -8.4300 -8.4300 -8.1141 -8.1141 -8.0643 -8.0643 -8.0191 -8.0191 -7.9861 -7.9861 -0.1806 -0.1806 -0.1456 -0.1456 2.6183 2.6183 2.6680 2.6680 3.1207 3.1207 3.2722 3.2722 3.3401 3.3401 3.4320 3.4320 4.3903 4.3903 4.4317 4.4317 4.7490 4.7490 4.9178 4.9178 4.9326 4.9326 5.0217 5.0217 5.1601 5.1601 5.1911 5.1911 5.3494 5.3494 5.3645 5.3645 5.7607 5.7607 5.8303 5.8303 5.9489 5.9489 6.1694 6.1694 6.4029 6.4029 6.4689 6.4689 6.7857 6.7857 6.8341 6.8341 6.9631 6.9631 7.0099 7.0099 7.1226 7.1226 7.1471 7.1471 7.2271 7.2271 7.3035 7.3035 7.3456 7.3456 7.3500 7.3500 7.3882 7.3882 7.4571 7.4571 9.1516 9.1516 9.1855 9.1855 9.2313 9.2313 9.2953 9.2953 9.3569 9.3569 9.4248 9.4248 10.4088 10.4088 10.5984 10.5984 11.2638 11.2638 11.2791 11.2791 12.1662 12.1662 12.3143 12.3143 14.5304 14.5304 14.5788 14.5788 14.6774 14.6774 14.7590 14.7590 14.8157 14.8157 14.8760 14.8760 15.1262 15.1265 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9965 0.9965 0.6579 0.6579 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4065-0.2856 ( 8544 PWs) bands (ev): -29.9187 -29.9187 -29.9165 -29.9165 -29.9131 -29.9131 -29.9110 -29.9110 -11.5429 -11.5429 -11.4818 -11.4818 -11.4286 -11.4286 -11.3918 -11.3918 -11.2141 -11.2141 -11.1706 -11.1706 -11.1160 -11.1160 -11.0927 -11.0927 -10.9944 -10.9944 -10.9694 -10.9694 -10.9405 -10.9405 -10.9038 -10.9038 -9.5320 -9.5320 -9.4934 -9.4934 -8.9244 -8.9244 -8.8765 -8.8765 -8.6131 -8.6131 -8.5785 -8.5785 -8.5167 -8.5167 -8.3749 -8.3749 -8.1303 -8.1303 -8.0997 -8.0997 -8.0745 -8.0745 -7.9672 -7.9672 -0.0247 -0.0247 0.1027 0.1027 2.2831 2.2831 2.3776 2.3776 3.0073 3.0073 3.2318 3.2318 3.3060 3.3060 3.4454 3.4454 4.7223 4.7223 4.7273 4.7273 4.7791 4.7791 4.9474 4.9474 4.9546 4.9546 5.1089 5.1089 5.1257 5.1257 5.3418 5.3418 5.3492 5.3492 5.4432 5.4432 5.4868 5.4868 5.5941 5.5941 5.8270 5.8270 6.0332 6.0332 6.1528 6.1528 6.3319 6.3319 6.6854 6.6854 6.8283 6.8283 6.8398 6.8398 7.0164 7.0164 7.1309 7.1309 7.2432 7.2432 7.3050 7.3050 7.3365 7.3365 7.3943 7.3943 7.4357 7.4357 7.4521 7.4521 7.4586 7.4586 9.1109 9.1109 9.1657 9.1657 9.2374 9.2374 9.2579 9.2579 9.3717 9.3717 9.4316 9.4316 10.6545 10.6545 10.8001 10.8001 10.9995 10.9995 11.0057 11.0057 12.0292 12.0292 12.4278 12.4278 14.5638 14.5638 14.7954 14.7954 14.8348 14.8348 14.8459 14.8459 14.9746 14.9746 15.1190 15.1190 15.1696 15.1697 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9896 0.9896 0.5383 0.5383 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4065-0.0474 ( 8538 PWs) bands (ev): -29.9210 -29.9210 -29.9163 -29.9163 -29.9132 -29.9132 -29.9088 -29.9088 -11.5719 -11.5719 -11.5016 -11.5016 -11.4366 -11.4366 -11.3943 -11.3943 -11.2246 -11.2246 -11.1665 -11.1665 -11.1222 -11.1222 -11.0935 -11.0935 -10.9842 -10.9842 -10.9291 -10.9291 -10.8919 -10.8919 -10.8829 -10.8829 -9.7072 -9.7072 -9.4156 -9.4156 -8.8181 -8.8181 -8.8059 -8.8059 -8.6257 -8.6257 -8.6040 -8.6040 -8.4922 -8.4922 -8.4339 -8.4339 -8.1877 -8.1877 -8.0628 -8.0628 -8.0560 -8.0560 -8.0270 -8.0270 -0.1742 -0.1742 0.0567 0.0567 2.5313 2.5313 2.5848 2.5848 3.1596 3.1596 3.2147 3.2147 3.3878 3.3878 3.5825 3.5825 4.4702 4.4702 4.5611 4.5611 4.7031 4.7031 4.8093 4.8093 4.9434 4.9434 4.9649 4.9649 5.0754 5.0754 5.1138 5.1138 5.3320 5.3320 5.3992 5.3992 5.8032 5.8032 5.8634 5.8634 6.0150 6.0150 6.1261 6.1261 6.4129 6.4129 6.4552 6.4552 6.5462 6.5462 6.7427 6.7427 6.7875 6.7875 6.9577 6.9577 7.0580 7.0580 7.0684 7.0684 7.1196 7.1196 7.1805 7.1805 7.3167 7.3167 7.3249 7.3249 7.4423 7.4423 7.4969 7.4969 9.1715 9.1715 9.2032 9.2032 9.2941 9.2941 9.3373 9.3373 9.3558 9.3558 9.4230 9.4230 10.3355 10.3355 10.7826 10.7826 10.9859 10.9859 10.9977 10.9977 12.1996 12.1996 12.9640 12.9640 14.5885 14.5885 14.7640 14.7640 14.7815 14.7815 14.8143 14.8143 15.0798 15.0799 15.1078 15.1078 15.1360 15.1362 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9967 0.9967 0.6860 0.6860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4065-0.5237 ( 8555 PWs) bands (ev): -29.9199 -29.9199 -29.9162 -29.9162 -29.9133 -29.9133 -29.9100 -29.9100 -11.5645 -11.5645 -11.4760 -11.4760 -11.4270 -11.4270 -11.3978 -11.3978 -11.2303 -11.2303 -11.1569 -11.1569 -11.1296 -11.1296 -11.0792 -11.0792 -11.0072 -11.0072 -10.9382 -10.9382 -10.9223 -10.9223 -10.8978 -10.8978 -9.6648 -9.6648 -9.3819 -9.3819 -8.8979 -8.8979 -8.8757 -8.8757 -8.6225 -8.6225 -8.5701 -8.5701 -8.5241 -8.5241 -8.3493 -8.3493 -8.1597 -8.1597 -8.1003 -8.1003 -8.0484 -8.0484 -8.0095 -8.0095 -0.0629 -0.0629 0.0533 0.0533 2.4048 2.4048 2.4887 2.4887 3.0424 3.0424 3.2330 3.2330 3.3310 3.3310 3.4253 3.4253 4.5548 4.5548 4.7030 4.7030 4.7774 4.7774 4.8414 4.8414 4.9216 4.9216 5.0811 5.0811 5.2321 5.2321 5.2978 5.2978 5.3504 5.3504 5.4290 5.4290 5.6380 5.6380 5.6775 5.6775 5.9945 5.9945 6.0907 6.0907 6.1241 6.1241 6.1941 6.1941 6.6712 6.6712 6.6844 6.6844 7.0112 7.0112 7.0204 7.0204 7.1444 7.1444 7.1575 7.1575 7.2576 7.2576 7.2820 7.2820 7.3188 7.3188 7.3392 7.3392 7.4303 7.4303 7.5056 7.5056 9.1236 9.1236 9.1670 9.1670 9.2243 9.2243 9.2740 9.2740 9.3906 9.3906 9.4546 9.4546 10.4401 10.4401 10.9005 10.9005 10.9920 10.9920 11.0030 11.0030 12.1103 12.1103 12.6206 12.6206 14.6174 14.6174 14.6593 14.6593 14.8420 14.8420 14.8738 14.8738 15.0043 15.0043 15.0910 15.0911 15.1037 15.1037 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9595 0.9595 0.1772 0.1772 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 8537 PWs) bands (ev): -29.9244 -29.9244 -29.9168 -29.9168 -29.9125 -29.9125 -29.9059 -29.9059 -11.5852 -11.5852 -11.4874 -11.4874 -11.4027 -11.4027 -11.3502 -11.3502 -11.2203 -11.2203 -11.1139 -11.1139 -11.0729 -11.0729 -11.0493 -11.0493 -11.0072 -11.0072 -10.9105 -10.9105 -10.8968 -10.8968 -10.8788 -10.8788 -10.0707 -10.0707 -9.3599 -9.3599 -8.8139 -8.8139 -8.7167 -8.7167 -8.6568 -8.6568 -8.6458 -8.6458 -8.5750 -8.5750 -8.3787 -8.3787 -8.2751 -8.2751 -8.0323 -8.0323 -8.0083 -8.0083 -7.9573 -7.9573 -0.4241 -0.4241 0.0484 0.0484 2.9227 2.9227 2.9758 2.9758 3.1111 3.1111 3.2603 3.2603 3.3012 3.3012 3.7515 3.7515 4.2889 4.2889 4.5009 4.5009 4.5812 4.5812 4.6360 4.6360 4.7498 4.7498 4.9914 4.9914 5.0528 5.0528 5.0963 5.0963 5.2769 5.2769 5.4255 5.4255 5.9518 5.9518 5.9803 5.9803 6.3073 6.3073 6.3507 6.3507 6.4559 6.4559 6.5136 6.5136 6.5420 6.5420 6.7038 6.7038 6.7508 6.7508 6.8512 6.8512 6.8890 6.8890 7.1128 7.1128 7.1295 7.1295 7.2098 7.2098 7.2877 7.2877 7.3233 7.3233 7.3858 7.3858 7.4680 7.4680 9.0535 9.0535 9.1499 9.1499 9.2442 9.2442 9.3125 9.3125 9.3510 9.3510 9.5071 9.5071 10.1641 10.1641 11.0566 11.0566 11.0854 11.0854 11.1403 11.1403 11.6590 11.6590 13.3970 13.3970 14.3469 14.3469 14.4317 14.4317 14.7034 14.7034 14.7822 14.7822 14.8375 14.8375 15.0176 15.0176 15.3370 15.3370 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9977 0.9977 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2382 ( 8534 PWs) bands (ev): -29.9225 -29.9225 -29.9187 -29.9187 -29.9109 -29.9109 -29.9076 -29.9076 -11.5275 -11.5275 -11.4717 -11.4717 -11.4121 -11.4121 -11.3702 -11.3702 -11.2040 -11.2040 -11.1286 -11.1286 -11.0912 -11.0912 -11.0518 -11.0518 -11.0048 -11.0048 -10.9488 -10.9488 -10.9259 -10.9259 -10.9028 -10.9028 -9.8796 -9.8796 -9.5287 -9.5287 -8.8658 -8.8658 -8.8047 -8.8047 -8.6037 -8.6037 -8.5771 -8.5771 -8.5304 -8.5304 -8.4417 -8.4417 -8.1458 -8.1458 -8.0352 -8.0352 -8.0235 -8.0235 -7.9855 -7.9855 -0.2400 -0.2400 0.0076 0.0076 2.7139 2.7139 2.7579 2.7579 3.1063 3.1063 3.2217 3.2217 3.2585 3.2585 3.3724 3.3724 4.3968 4.3968 4.5696 4.5696 4.7607 4.7607 4.7995 4.7995 4.9767 4.9767 5.0992 5.0992 5.2041 5.2041 5.2267 5.2267 5.2980 5.2980 5.3348 5.3348 5.5942 5.5942 5.9567 5.9567 6.1770 6.1770 6.2118 6.2118 6.4306 6.4306 6.4762 6.4762 6.6209 6.6209 6.7531 6.7531 6.8119 6.8119 6.9515 6.9515 7.0285 7.0285 7.1638 7.1638 7.1793 7.1793 7.2187 7.2187 7.2731 7.2731 7.3252 7.3252 7.3982 7.3982 7.4586 7.4586 9.1478 9.1478 9.1729 9.1729 9.2351 9.2351 9.3201 9.3201 9.3715 9.3715 9.4275 9.4275 10.3218 10.3218 10.9373 10.9373 11.0953 11.0953 11.1006 11.1006 11.8085 11.8085 12.7721 12.7721 14.4887 14.4887 14.6130 14.6130 14.7003 14.7003 14.7638 14.7638 14.8379 14.8379 15.0643 15.0644 15.2029 15.2036 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9897 0.9897 0.6108 0.6108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2033-0.1428 ( 8524 PWs) bands (ev): -29.9225 -29.9225 -29.9164 -29.9164 -29.9129 -29.9129 -29.9075 -29.9075 -11.5798 -11.5798 -11.4836 -11.4836 -11.4449 -11.4449 -11.4058 -11.4058 -11.1973 -11.1973 -11.1524 -11.1524 -11.1038 -11.1038 -11.0648 -11.0648 -10.9918 -10.9918 -10.9115 -10.9115 -10.8960 -10.8960 -10.8722 -10.8722 -9.8506 -9.8506 -9.4043 -9.4043 -8.7928 -8.7928 -8.7202 -8.7202 -8.6533 -8.6533 -8.5844 -8.5844 -8.5632 -8.5632 -8.4927 -8.4927 -8.2031 -8.2031 -8.0800 -8.0800 -8.0147 -8.0147 -8.0008 -8.0008 -0.2693 -0.2693 0.0646 0.0646 2.6788 2.6788 2.8065 2.8065 3.1758 3.1758 3.3008 3.3008 3.4859 3.4859 3.6417 3.6417 4.3907 4.3907 4.4811 4.4811 4.5583 4.5583 4.7394 4.7394 4.8149 4.8149 4.9293 4.9293 5.0408 5.0408 5.2492 5.2492 5.2829 5.2829 5.4785 5.4785 5.7822 5.7822 5.9861 5.9861 6.1237 6.1237 6.2697 6.2697 6.4328 6.4328 6.4941 6.4941 6.5780 6.5780 6.6189 6.6189 6.7303 6.7303 6.7972 6.7972 6.9472 6.9472 7.0556 7.0556 7.1067 7.1067 7.1976 7.1976 7.2279 7.2279 7.3242 7.3242 7.3686 7.3686 7.4417 7.4417 9.1549 9.1549 9.2050 9.2050 9.2931 9.2931 9.3219 9.3219 9.3606 9.3606 9.4419 9.4419 10.2318 10.2318 10.5710 10.5710 11.0180 11.0180 11.2318 11.2318 12.1400 12.1400 13.2458 13.2458 14.5518 14.5518 14.6239 14.6239 14.7346 14.7346 14.8182 14.8182 14.9502 14.9502 15.2034 15.2034 15.3038 15.3038 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9954 0.9954 0.3534 0.3534 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2033 0.0954 ( 8526 PWs) bands (ev): -29.9229 -29.9229 -29.9162 -29.9162 -29.9132 -29.9132 -29.9072 -29.9072 -11.5905 -11.5905 -11.4955 -11.4955 -11.4302 -11.4302 -11.4064 -11.4064 -11.2053 -11.2053 -11.1575 -11.1575 -11.0940 -11.0940 -11.0525 -11.0525 -10.9970 -10.9970 -10.9068 -10.9068 -10.8896 -10.8896 -10.8626 -10.8626 -9.9006 -9.9006 -9.3525 -9.3525 -8.8365 -8.8365 -8.7736 -8.7736 -8.6059 -8.6059 -8.5705 -8.5705 -8.5323 -8.5323 -8.4330 -8.4330 -8.2625 -8.2625 -8.0764 -8.0764 -8.0461 -8.0461 -7.9872 -7.9872 -0.2958 -0.2958 0.0531 0.0531 2.7853 2.7853 2.8612 2.8612 3.2188 3.2188 3.3278 3.3278 3.3746 3.3746 3.6149 3.6149 4.3632 4.3632 4.4738 4.4738 4.5933 4.5933 4.6719 4.6719 4.8635 4.8635 4.9019 4.9019 5.0400 5.0400 5.2428 5.2428 5.2989 5.2989 5.5268 5.5268 5.8754 5.8754 5.9561 5.9561 6.1043 6.1043 6.2710 6.2710 6.4224 6.4224 6.4750 6.4750 6.5923 6.5923 6.6242 6.6242 6.6761 6.6761 6.8061 6.8061 6.8333 6.8333 7.0551 7.0551 7.1293 7.1293 7.1920 7.1920 7.2569 7.2569 7.2793 7.2793 7.3931 7.3931 7.4420 7.4420 9.0901 9.0901 9.1564 9.1564 9.2767 9.2767 9.3350 9.3350 9.4047 9.4047 9.4737 9.4737 10.2022 10.2022 10.5736 10.5736 11.0104 11.0104 11.3218 11.3218 12.1095 12.1095 13.3619 13.3619 14.4495 14.4495 14.5244 14.5244 14.7313 14.7313 14.8893 14.8893 15.0061 15.0061 15.1865 15.1865 15.3322 15.3335 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.8940 0.8940 0.0499 0.0499 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2033-0.3810 ( 8529 PWs) bands (ev): -29.9198 -29.9198 -29.9191 -29.9191 -29.9105 -29.9105 -29.9099 -29.9099 -11.5391 -11.5391 -11.4821 -11.4821 -11.4399 -11.4399 -11.3959 -11.3959 -11.1976 -11.1976 -11.1487 -11.1487 -11.1130 -11.1130 -11.0920 -11.0920 -10.9756 -10.9756 -10.9620 -10.9620 -10.9177 -10.9177 -10.8857 -10.8857 -9.6624 -9.6624 -9.5621 -9.5621 -8.8391 -8.8391 -8.8233 -8.8233 -8.5861 -8.5861 -8.5647 -8.5647 -8.5072 -8.5072 -8.4787 -8.4787 -8.1227 -8.1227 -8.0980 -8.0980 -8.0415 -8.0415 -8.0253 -8.0253 -0.0499 -0.0499 -0.0207 -0.0207 2.5412 2.5412 2.6197 2.6197 3.1314 3.1314 3.1822 3.1822 3.4283 3.4283 3.4610 3.4610 4.5400 4.5400 4.5671 4.5671 4.7922 4.7922 4.8356 4.8356 4.9222 4.9222 5.0289 5.0289 5.1127 5.1127 5.1721 5.1721 5.3317 5.3317 5.3611 5.3611 5.7018 5.7018 5.7667 5.7667 6.1388 6.1388 6.3354 6.3354 6.3688 6.3688 6.4472 6.4472 6.6144 6.6144 6.6637 6.6637 6.8183 6.8183 6.8615 6.8615 6.9580 6.9580 7.0222 7.0222 7.0880 7.0880 7.2520 7.2520 7.2941 7.2941 7.3206 7.3206 7.3893 7.3893 7.4558 7.4558 9.1844 9.1844 9.2242 9.2242 9.2960 9.2960 9.3219 9.3219 9.3747 9.3747 9.4087 9.4087 10.5573 10.5573 10.7176 10.7176 10.8533 10.8533 10.8754 10.8754 12.4458 12.4458 12.6141 12.6141 14.5843 14.5843 14.7067 14.7067 14.7916 14.7917 14.8759 14.8759 14.9960 14.9961 15.1172 15.1172 15.2405 15.2411 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9870 0.9870 0.8622 0.8622 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4065-0.2856 ( 8550 PWs) bands (ev): -29.9179 -29.9179 -29.9156 -29.9156 -29.9139 -29.9139 -29.9117 -29.9117 -11.5803 -11.5803 -11.5375 -11.5375 -11.4750 -11.4750 -11.4288 -11.4288 -11.2218 -11.2218 -11.1582 -11.1582 -11.1091 -11.1091 -11.0882 -11.0882 -10.9558 -10.9558 -10.9302 -10.9302 -10.9203 -10.9203 -10.8796 -10.8796 -9.4614 -9.4614 -9.4266 -9.4266 -8.8776 -8.8776 -8.7874 -8.7874 -8.6607 -8.6607 -8.5371 -8.5371 -8.5204 -8.5204 -8.4262 -8.4262 -8.1915 -8.1915 -8.1652 -8.1652 -8.0831 -8.0831 -8.0380 -8.0380 -0.0027 -0.0027 0.0868 0.0868 2.5178 2.5178 2.5851 2.5851 3.1822 3.1822 3.2819 3.2819 3.4912 3.4912 3.5521 3.5521 4.5085 4.5085 4.5714 4.5714 4.7738 4.7738 4.8166 4.8166 4.9638 4.9638 5.0111 5.0111 5.1210 5.1210 5.2419 5.2419 5.3290 5.3290 5.3722 5.3722 5.6413 5.6413 5.7256 5.7256 6.0225 6.0225 6.0696 6.0696 6.2182 6.2182 6.3187 6.3187 6.5838 6.5838 6.6802 6.6802 6.8057 6.8057 6.8178 6.8178 6.8964 6.8964 7.0110 7.0110 7.1041 7.1041 7.1219 7.1219 7.1982 7.1982 7.2661 7.2661 7.4146 7.4146 7.4509 7.4509 9.1330 9.1330 9.2228 9.2228 9.3071 9.3071 9.3375 9.3375 9.3922 9.3922 9.4578 9.4578 10.3847 10.3847 10.4376 10.4376 10.9222 10.9222 10.9362 10.9362 12.8291 12.8291 12.9836 12.9836 14.6860 14.6860 14.8495 14.8495 14.9741 14.9741 14.9934 14.9934 15.1224 15.1224 15.2536 15.2536 15.3445 15.3446 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 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9992 0.9992 0.9546 0.9546 0.1454 0.1454 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4065-0.0474 ( 8525 PWs) bands (ev): -29.9201 -29.9201 -29.9166 -29.9166 -29.9128 -29.9128 -29.9095 -29.9095 -11.6151 -11.6151 -11.5666 -11.5666 -11.4724 -11.4724 -11.4324 -11.4324 -11.2285 -11.2285 -11.1648 -11.1648 -11.1037 -11.1037 -11.0647 -11.0647 -10.9430 -10.9430 -10.9048 -10.9048 -10.8818 -10.8818 -10.8539 -10.8539 -9.5891 -9.5891 -9.3725 -9.3725 -8.8552 -8.8552 -8.8059 -8.8059 -8.5853 -8.5853 -8.5655 -8.5655 -8.4701 -8.4701 -8.4454 -8.4454 -8.2556 -8.2556 -8.1837 -8.1837 -8.0566 -8.0566 -8.0478 -8.0478 -0.1332 -0.1332 0.0230 0.0230 2.7868 2.7868 2.8983 2.8983 3.2475 3.2475 3.3590 3.3590 3.5391 3.5391 3.6287 3.6287 4.2163 4.2163 4.3077 4.3077 4.6574 4.6574 4.8489 4.8489 4.9911 4.9911 5.0023 5.0023 5.0889 5.0889 5.2673 5.2673 5.2955 5.2955 5.5152 5.5152 5.5882 5.5882 5.8421 5.8421 5.9734 5.9734 6.0887 6.0887 6.2956 6.2956 6.4281 6.4281 6.5053 6.5053 6.6698 6.6698 6.7225 6.7225 6.7861 6.7861 6.9276 6.9276 6.9542 6.9542 7.0104 7.0104 7.0782 7.0782 7.1408 7.1408 7.1747 7.1747 7.3652 7.3652 7.4793 7.4793 9.1232 9.1232 9.1626 9.1626 9.2194 9.2194 9.2512 9.2512 9.4605 9.4605 9.5257 9.5257 10.1826 10.1826 10.2240 10.2240 11.1109 11.1109 11.3101 11.3101 12.8566 12.8566 13.3665 13.3665 14.6952 14.6952 14.7972 14.7972 14.8700 14.8700 15.0157 15.0157 15.1211 15.1211 15.2534 15.2535 15.3385 15.3385 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1224 0.1224 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4065-0.5237 ( 8547 PWs) bands (ev): -29.9190 -29.9190 -29.9160 -29.9160 -29.9135 -29.9135 -29.9106 -29.9106 -11.6022 -11.6022 -11.5408 -11.5408 -11.4725 -11.4725 -11.4315 -11.4315 -11.2271 -11.2271 -11.1620 -11.1620 -11.1117 -11.1117 -11.0677 -11.0677 -10.9567 -10.9567 -10.9163 -10.9163 -10.9040 -10.9040 -10.8700 -10.8700 -9.5599 -9.5599 -9.3511 -9.3511 -8.9026 -8.9026 -8.7690 -8.7690 -8.6759 -8.6759 -8.5165 -8.5165 -8.4960 -8.4960 -8.3929 -8.3929 -8.2368 -8.2368 -8.1637 -8.1637 -8.0936 -8.0936 -8.0416 -8.0416 -0.0382 -0.0382 0.0380 0.0380 2.6631 2.6631 2.7326 2.7326 3.1695 3.1695 3.2726 3.2726 3.4047 3.4047 3.6646 3.6646 4.3383 4.3383 4.4667 4.4667 4.7182 4.7182 4.8722 4.8722 5.0223 5.0223 5.1438 5.1438 5.1818 5.1818 5.2302 5.2302 5.3307 5.3307 5.3471 5.3471 5.5030 5.5030 5.8163 5.8163 5.9896 5.9896 6.0726 6.0726 6.2778 6.2778 6.3433 6.3433 6.5582 6.5582 6.6241 6.6241 6.7773 6.7773 6.8718 6.8718 6.9442 6.9442 6.9745 6.9745 6.9910 6.9910 7.0947 7.0947 7.1669 7.1669 7.2340 7.2340 7.4347 7.4347 7.4445 7.4445 9.1032 9.1032 9.1388 9.1388 9.2863 9.2863 9.3451 9.3451 9.4342 9.4342 9.4892 9.4892 10.2532 10.2532 10.3560 10.3560 10.9897 10.9897 11.1603 11.1603 12.8057 12.8057 13.1621 13.1621 14.6708 14.6708 14.8062 14.8062 14.9128 14.9128 15.0476 15.0476 15.1435 15.1435 15.1779 15.1779 15.2776 15.2777 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.4896 0.4896 0.0166 0.0166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 8538 PWs) bands (ev): -29.9184 -29.9184 -29.9184 -29.9184 -29.9113 -29.9113 -29.9113 -29.9113 -11.4946 -11.4946 -11.4946 -11.4946 -11.4192 -11.4192 -11.4192 -11.4192 -11.1698 -11.1698 -11.1698 -11.1698 -11.1022 -11.1022 -11.1022 -11.1022 -10.9948 -10.9948 -10.9948 -10.9948 -10.8993 -10.8993 -10.8993 -10.8993 -9.5896 -9.5896 -9.5896 -9.5896 -8.8320 -8.8320 -8.8320 -8.8320 -8.6181 -8.6181 -8.6181 -8.6181 -8.4901 -8.4901 -8.4901 -8.4901 -8.1002 -8.1002 -8.1002 -8.1002 -8.0304 -8.0304 -8.0304 -8.0304 0.0090 0.0090 0.0090 0.0090 2.6419 2.6419 2.6419 2.6419 3.1170 3.1170 3.1170 3.1170 3.4466 3.4466 3.4466 3.4466 4.6011 4.6011 4.6011 4.6011 4.7477 4.7477 4.7477 4.7477 4.9576 4.9576 4.9576 4.9576 5.1583 5.1583 5.1583 5.1583 5.3928 5.3928 5.3928 5.3928 5.8295 5.8295 5.8295 5.8295 6.2275 6.2275 6.2275 6.2275 6.4059 6.4059 6.4059 6.4059 6.5827 6.5827 6.5827 6.5827 6.7895 6.7895 6.7895 6.7895 7.0065 7.0065 7.0065 7.0065 7.0729 7.0729 7.0729 7.0729 7.2069 7.2069 7.2069 7.2069 7.4206 7.4206 7.4206 7.4206 9.1954 9.1954 9.1954 9.1954 9.3112 9.3112 9.3112 9.3112 9.4029 9.4029 9.4029 9.4029 10.6100 10.6100 10.6100 10.6100 10.7742 10.7742 10.7742 10.7742 12.6444 12.6444 12.6444 12.6444 14.8260 14.8260 14.8260 14.8260 14.9926 14.9926 14.9926 14.9926 15.1967 15.1967 15.1967 15.1971 15.2409 15.2409 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 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9054 0.9054 0.9054 0.9054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2382 ( 8546 PWs) bands (ev): -29.9166 -29.9166 -29.9166 -29.9166 -29.9131 -29.9131 -29.9131 -29.9131 -11.4826 -11.4826 -11.4713 -11.4713 -11.4118 -11.4118 -11.4099 -11.4099 -11.1717 -11.1717 -11.1311 -11.1311 -11.1017 -11.1017 -11.0967 -11.0967 -11.0093 -11.0093 -11.0084 -11.0084 -10.9698 -10.9698 -10.9344 -10.9344 -9.5408 -9.5408 -9.5331 -9.5331 -8.9464 -8.9464 -8.9449 -8.9449 -8.5608 -8.5608 -8.5500 -8.5500 -8.4894 -8.4894 -8.4770 -8.4770 -8.0916 -8.0916 -8.0833 -8.0833 -8.0362 -8.0362 -8.0218 -8.0218 0.0916 0.0916 0.0936 0.0936 2.4559 2.4559 2.4880 2.4880 3.0673 3.0673 3.1492 3.1492 3.2157 3.2157 3.2620 3.2620 4.8056 4.8056 4.8073 4.8073 4.9047 4.9047 4.9084 4.9084 5.0876 5.0876 5.0890 5.0890 5.2433 5.2433 5.2453 5.2453 5.3843 5.3843 5.3869 5.3869 5.5300 5.5300 5.5329 5.5329 5.9856 5.9856 5.9857 5.9857 6.2215 6.2215 6.2247 6.2247 6.7860 6.7860 6.7898 6.7898 6.9279 6.9279 6.9370 6.9370 7.0898 7.0898 7.0928 7.0928 7.1234 7.1234 7.1318 7.1318 7.3126 7.3126 7.3142 7.3142 7.4201 7.4201 7.4213 7.4213 9.1665 9.1665 9.1677 9.1677 9.2456 9.2456 9.2582 9.2582 9.4095 9.4095 9.4246 9.4246 10.7324 10.7324 10.7475 10.7475 10.8072 10.8072 10.8147 10.8147 12.3281 12.3281 12.3287 12.3287 14.7388 14.7388 14.7857 14.7858 14.9253 14.9253 14.9260 14.9262 15.0777 15.0781 15.0838 15.0839 15.2236 15.2245 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8548 0.8548 0.6609 0.6609 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2033-0.1428 ( 8516 PWs) bands (ev): -29.9177 -29.9177 -29.9177 -29.9177 -29.9119 -29.9119 -29.9119 -29.9119 -11.5535 -11.5535 -11.5438 -11.5438 -11.4507 -11.4507 -11.4312 -11.4312 -11.1933 -11.1933 -11.1608 -11.1608 -11.0983 -11.0983 -11.0908 -11.0908 -10.9556 -10.9556 -10.9424 -10.9424 -10.9001 -10.9001 -10.8993 -10.8993 -9.5014 -9.5014 -9.4966 -9.4966 -8.8510 -8.8510 -8.8437 -8.8437 -8.6071 -8.6071 -8.6067 -8.6067 -8.4840 -8.4840 -8.4743 -8.4743 -8.1547 -8.1547 -8.1496 -8.1496 -8.0507 -8.0507 -8.0438 -8.0438 0.0182 0.0182 0.0189 0.0189 2.7353 2.7353 2.7675 2.7675 3.2146 3.2146 3.2778 3.2778 3.4009 3.4009 3.4285 3.4285 4.4018 4.4018 4.4029 4.4029 4.8544 4.8544 4.8553 4.8553 5.1305 5.1305 5.1311 5.1311 5.2033 5.2033 5.2047 5.2047 5.3249 5.3249 5.3304 5.3304 5.6142 5.6142 5.6146 5.6146 6.0474 6.0474 6.0477 6.0477 6.4312 6.4312 6.4328 6.4328 6.5680 6.5680 6.5768 6.5768 6.7433 6.7433 6.7449 6.7449 6.9133 6.9133 6.9158 6.9158 7.1276 7.1276 7.1330 7.1330 7.2377 7.2377 7.2411 7.2411 7.3232 7.3232 7.3292 7.3292 9.1712 9.1712 9.1728 9.1728 9.2617 9.2617 9.2957 9.2957 9.4229 9.4229 9.4660 9.4660 10.2709 10.2709 10.2782 10.2782 11.0841 11.0841 11.0911 11.0911 12.8900 12.8900 12.8950 12.8950 14.8327 14.8327 14.8458 14.8458 15.0554 15.0554 15.0773 15.0773 15.2029 15.2029 15.2106 15.2106 15.2818 15.2821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2033 0.0954 ( 8512 PWs) bands (ev): -29.9180 -29.9180 -29.9180 -29.9180 -29.9115 -29.9115 -29.9115 -29.9115 -11.5622 -11.5622 -11.5457 -11.5457 -11.4541 -11.4541 -11.4309 -11.4309 -11.1902 -11.1902 -11.1626 -11.1626 -11.1075 -11.1075 -11.0796 -11.0796 -10.9587 -10.9587 -10.9381 -10.9381 -10.9023 -10.9023 -10.8753 -10.8753 -9.5159 -9.5159 -9.5123 -9.5123 -8.8676 -8.8676 -8.8620 -8.8620 -8.5461 -8.5461 -8.5443 -8.5443 -8.4880 -8.4880 -8.4810 -8.4810 -8.1858 -8.1858 -8.1768 -8.1768 -8.0501 -8.0501 -8.0473 -8.0473 -0.0005 -0.0005 0.0005 0.0005 2.8265 2.8265 2.8476 2.8476 3.2150 3.2150 3.2472 3.2472 3.3865 3.3865 3.3939 3.3939 4.3673 4.3673 4.3685 4.3685 4.9131 4.9131 4.9152 4.9152 5.0681 5.0681 5.0726 5.0726 5.2012 5.2012 5.2026 5.2026 5.4063 5.4063 5.4072 5.4072 5.6824 5.6824 5.6867 5.6867 5.9110 5.9110 5.9178 5.9178 6.3818 6.3818 6.3895 6.3895 6.6313 6.6313 6.6362 6.6362 6.7175 6.7175 6.7189 6.7189 6.9860 6.9860 6.9862 6.9862 7.0829 7.0829 7.0873 7.0873 7.1853 7.1853 7.1868 7.1868 7.3374 7.3374 7.3382 7.3382 9.1095 9.1095 9.1363 9.1363 9.2714 9.2714 9.2785 9.2785 9.4549 9.4549 9.5027 9.5027 10.2650 10.2650 10.2755 10.2755 11.1009 11.1009 11.1014 11.1014 12.9466 12.9466 12.9506 12.9506 14.7498 14.7498 14.7824 14.7824 15.0580 15.0581 15.0613 15.0613 15.1533 15.1534 15.1581 15.1581 15.3479 15.3510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-8.5399 -8.5399 -8.5322 -8.5322 -8.4939 -8.4939 -8.4888 -8.4888 -8.1453 -8.1453 -8.1444 -8.1444 -8.0625 -8.0625 -8.0568 -8.0568 0.0931 0.0931 0.0950 0.0950 2.5492 2.5492 2.5845 2.5845 3.1281 3.1281 3.2006 3.2006 3.3327 3.3327 3.3656 3.3656 4.7297 4.7297 4.7318 4.7318 4.8574 4.8574 4.8579 4.8579 4.9917 4.9917 4.9952 4.9952 5.2410 5.2410 5.2415 5.2415 5.3799 5.3799 5.3818 5.3818 5.6237 5.6237 5.6239 5.6239 5.9807 5.9807 5.9810 5.9810 6.2010 6.2010 6.2013 6.2013 6.6971 6.6971 6.6977 6.6977 6.8036 6.8036 6.8053 6.8053 6.9825 6.9825 6.9881 6.9881 7.1543 7.1543 7.1573 7.1573 7.2619 7.2619 7.2645 7.2645 7.3568 7.3568 7.3579 7.3579 9.1919 9.1919 9.2064 9.2064 9.2461 9.2461 9.2954 9.2954 9.4147 9.4147 9.4544 9.4544 10.4805 10.4805 10.4856 10.4856 10.8795 10.8795 10.8914 10.8914 12.7154 12.7154 12.7188 12.7188 14.7842 14.7842 14.8147 14.8147 15.0036 15.0036 15.0156 15.0157 15.1317 15.1317 15.1337 15.1337 15.2441 15.2458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4065-0.2856 ( 8522 PWs) bands (ev): -29.9158 -29.9158 -29.9158 -29.9158 -29.9136 -29.9136 -29.9136 -29.9136 -11.6063 -11.6063 -11.6004 -11.6004 -11.4953 -11.4953 -11.4831 -11.4831 -11.1905 -11.1905 -11.1521 -11.1521 -11.1209 -11.1209 -11.0932 -11.0932 -10.9123 -10.9123 -10.9041 -10.9041 -10.8848 -10.8848 -10.8802 -10.8802 -9.3667 -9.3667 -9.3610 -9.3610 -8.7852 -8.7852 -8.7847 -8.7847 -8.6040 -8.6040 -8.6007 -8.6007 -8.4575 -8.4575 -8.4536 -8.4536 -8.2984 -8.2984 -8.2942 -8.2942 -8.0812 -8.0812 -8.0806 -8.0806 0.0422 0.0422 0.0426 0.0426 2.7880 2.7880 2.8067 2.8067 3.3994 3.3994 3.4338 3.4338 3.7092 3.7092 3.7209 3.7209 4.4078 4.4078 4.4088 4.4088 4.5486 4.5486 4.5523 4.5523 4.8319 4.8319 4.8344 4.8344 5.1780 5.1780 5.1786 5.1786 5.5369 5.5369 5.5383 5.5383 5.6970 5.6970 5.6978 5.6978 6.1204 6.1204 6.1284 6.1284 6.2996 6.2996 6.3075 6.3075 6.4105 6.4105 6.4131 6.4131 6.5839 6.5839 6.5858 6.5858 6.8689 6.8689 6.8707 6.8707 6.9294 6.9294 6.9343 6.9343 7.1621 7.1621 7.1629 7.1629 7.3604 7.3604 7.3645 7.3645 9.1152 9.1152 9.1208 9.1208 9.3210 9.3210 9.3541 9.3541 9.4556 9.4556 9.4881 9.4881 10.2173 10.2173 10.2208 10.2208 11.0115 11.0115 11.0164 11.0164 13.4196 13.4196 13.4230 13.4230 14.9261 14.9261 14.9296 14.9296 15.1426 15.1427 15.1499 15.1500 15.2988 15.2988 15.3117 15.3118 15.3752 15.3754 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 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-8.8637 -8.8637 -8.5269 -8.5269 -8.5243 -8.5243 -8.4406 -8.4406 -8.4293 -8.4293 -8.3315 -8.3315 -8.3258 -8.3258 -8.0733 -8.0733 -8.0723 -8.0723 -0.0537 -0.0537 -0.0534 -0.0534 3.1889 3.1889 3.2408 3.2408 3.3884 3.3884 3.4608 3.4608 3.7820 3.7820 3.7988 3.7988 4.0865 4.0865 4.0876 4.0876 4.4301 4.4301 4.4356 4.4356 4.9456 4.9456 4.9461 4.9461 5.2833 5.2833 5.2836 5.2836 5.5317 5.5317 5.5362 5.5362 5.6721 5.6721 5.6723 5.6723 5.9604 5.9604 5.9611 5.9611 6.1765 6.1765 6.1795 6.1795 6.4625 6.4625 6.4663 6.4663 6.6927 6.6927 6.6936 6.6936 6.8537 6.8537 6.8546 6.8546 6.9391 6.9391 6.9456 6.9456 7.1098 7.1098 7.1160 7.1160 7.3708 7.3708 7.3750 7.3750 8.9814 8.9814 8.9959 8.9959 9.1385 9.1385 9.1423 9.1423 9.5717 9.5717 9.6162 9.6162 10.0973 10.0973 10.1185 10.1185 11.3485 11.3485 11.3506 11.3506 13.5740 13.5740 13.5758 13.5758 14.8047 14.8047 14.8186 14.8186 15.0738 15.0738 15.0799 15.0799 15.2945 15.2946 15.2955 15.2955 15.4141 15.4152 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 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4065-0.5237 ( 8520 PWs) bands (ev): -29.9171 -29.9171 -29.9171 -29.9171 -29.9123 -29.9123 -29.9123 -29.9123 -11.6295 -11.6295 -11.6169 -11.6169 -11.4903 -11.4903 -11.4682 -11.4682 -11.2100 -11.2100 -11.1670 -11.1670 -11.1064 -11.1064 -11.0635 -11.0635 -10.9110 -10.9110 -10.8944 -10.8944 -10.8836 -10.8836 -10.8579 -10.8579 -9.3775 -9.3775 -9.3749 -9.3749 -8.8462 -8.8462 -8.8431 -8.8431 -8.5012 -8.5012 -8.4989 -8.4989 -8.4473 -8.4473 -8.4440 -8.4440 -8.3538 -8.3538 -8.3506 -8.3506 -8.0783 -8.0783 -8.0772 -8.0772 0.0015 0.0015 0.0024 0.0024 2.9661 2.9661 2.9768 2.9768 3.4499 3.4499 3.4566 3.4566 3.6168 3.6168 3.6262 3.6262 4.2530 4.2530 4.2531 4.2531 4.5996 4.5996 4.6014 4.6014 4.9733 4.9733 4.9739 4.9739 5.1728 5.1728 5.1735 5.1735 5.5624 5.5624 5.5624 5.5624 5.7209 5.7209 5.7265 5.7265 5.9884 5.9884 5.9902 5.9902 6.1148 6.1148 6.1151 6.1151 6.5005 6.5005 6.5059 6.5059 6.7194 6.7194 6.7200 6.7200 6.7974 6.7974 6.8022 6.8022 7.0144 7.0144 7.0169 7.0169 7.0707 7.0707 7.0721 7.0721 7.3623 7.3623 7.3661 7.3661 9.0898 9.0898 9.0983 9.0983 9.1936 9.1936 9.2112 9.2112 9.5314 9.5314 9.5764 9.5764 10.1510 10.1510 10.1664 10.1664 11.1665 11.1665 11.1692 11.1692 13.4797 13.4797 13.4806 13.4806 14.8478 14.8478 14.8662 14.8662 15.1169 15.1169 15.1240 15.1240 15.2953 15.2954 15.2985 15.2987 15.3491 15.3498 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.4337 ev ! total energy = -852.65700959 Ry Harris-Foulkes estimate = -852.65700956 Ry estimated scf accuracy < 8.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -158.86599830 Ry hartree contribution = 173.29088643 Ry xc contribution = -225.04144732 Ry ewald contribution = -642.03940832 Ry smearing contrib. (-TS) = -0.00104208 Ry convergence has been achieved in 31 iterations Writing output data file Ca2FeSbO6.save init_run : 7.29s CPU 7.49s WALL ( 1 calls) electrons : 653.11s CPU 659.23s WALL ( 1 calls) Called by init_run: wfcinit : 6.72s CPU 6.81s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 573.11s CPU 578.34s WALL ( 31 calls) sum_band : 74.18s CPU 75.01s WALL ( 31 calls) v_of_rho : 0.24s CPU 0.24s WALL ( 32 calls) v_h : 0.02s CPU 0.02s WALL ( 32 calls) v_xc : 0.22s CPU 0.22s WALL ( 32 calls) newd : 5.33s CPU 5.40s WALL ( 32 calls) mix_rho : 0.20s CPU 0.18s WALL ( 31 calls) Called by c_bands: init_us_2 : 0.60s CPU 0.69s WALL ( 1512 calls) cegterg : 563.00s CPU 567.69s WALL ( 744 calls) Called by sum_band: sum_band:bec : 8.92s CPU 8.93s WALL ( 744 calls) addusdens : 3.53s CPU 3.56s WALL ( 31 calls) Called by *egterg: h_psi : 320.57s CPU 324.83s WALL ( 3862 calls) s_psi : 37.62s CPU 37.63s WALL ( 3862 calls) g_psi : 0.32s CPU 0.31s WALL ( 3094 calls) cdiaghg : 159.85s CPU 160.49s WALL ( 3838 calls) cegterg:over : 20.85s CPU 20.81s WALL ( 3094 calls) cegterg:upda : 13.71s CPU 13.60s WALL ( 3094 calls) cegterg:last : 5.60s CPU 5.60s WALL ( 768 calls) cdiaghg:chol : 7.83s CPU 7.95s WALL ( 3838 calls) cdiaghg:inve : 6.24s CPU 6.24s WALL ( 3838 calls) cdiaghg:para : 12.41s CPU 12.73s WALL ( 7676 calls) Called by h_psi: h_psi:vloc : 259.81s CPU 264.17s WALL ( 3862 calls) h_psi:vnl : 60.12s CPU 60.10s WALL ( 3862 calls) add_vuspsi : 30.91s CPU 30.94s WALL ( 3862 calls) General routines calbec : 39.91s CPU 39.91s WALL ( 4606 calls) fft : 0.56s CPU 0.60s WALL ( 976 calls) ffts : 0.12s CPU 0.10s WALL ( 252 calls) fftw : 297.29s CPU 302.20s WALL ( 1566888 calls) interpolate : 0.27s CPU 0.25s WALL ( 252 calls) Parallel routines fft_scatter : 185.31s CPU 187.54s WALL ( 1568116 calls) PWSCF : 11m10.58s CPU 11m30.56s WALL This run was terminated on: 4:39:10 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=