Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 10:18:18 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 27 27 7 1845 1800 265 Max 28 28 8 1854 1825 274 Sum 1993 1961 553 133293 130579 19429 bravais-lattice index = 14 lattice parameter (alat) = 8.7863 a.u. unit-cell volume = 1353.2680 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 126.00 number of Kohn-Sham states= 152 kinetic-energy cutoff = 80.0000 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)= 8.786281 celldm(2)= 1.000000 celldm(3)= 1.995118 celldm(4)= 0.000000 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.995118 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.501224 ) PseudoPot. # 1 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 atomic species valence mass pseudopotential Co 17.00 58.93320 Co( 1.00) O 6.00 15.99940 O( 1.00) Sb 5.00 121.76000 Sb( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9975589 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9975589 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9975589 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9975589 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9975589 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9975589 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9975589 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9975589 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1670745), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1670745), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1670745), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1670745), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1670745), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1670745), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1670745), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1670745), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1670745), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1670745), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 133293 G-vectors FFT dimensions: ( 54, 54, 108) Smooth grid: 130579 G-vectors FFT dimensions: ( 54, 54, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.11 Mb ( 478, 152) NL pseudopotentials 1.36 Mb ( 239, 372) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1849) G-vector shells 0.01 Mb ( 938) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.43 Mb ( 478, 608) Each subspace H/S matrix 0.16 Mb ( 101, 101) Each matrix 1.73 Mb ( 372, 2, 152) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 125.99707, renormalised to 126.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 65.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 23.2 secs total energy = -1027.56207857 Ry Harris-Foulkes estimate = -1031.68299032 Ry estimated scf accuracy < 5.57798167 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-03, avg # of iterations = 3.2 total cpu time spent up to now is 43.7 secs total energy = -1025.95235406 Ry Harris-Foulkes estimate = -1034.10485237 Ry estimated scf accuracy < 22.63631740 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-03, avg # of iterations = 3.1 total cpu time spent up to now is 59.7 secs total energy = -1027.45574016 Ry Harris-Foulkes estimate = -1032.11678804 Ry estimated scf accuracy < 28.05255646 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-03, avg # of iterations = 2.2 negative rho (up, down): 5.974E-04 0.000E+00 total cpu time spent up to now is 73.9 secs total energy = -1030.28732247 Ry Harris-Foulkes estimate = -1030.33256662 Ry estimated scf accuracy < 0.28417066 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 3.7 negative rho (up, down): 3.217E-02 0.000E+00 total cpu time spent up to now is 93.1 secs total energy = -1030.33963562 Ry Harris-Foulkes estimate = -1030.37728036 Ry estimated scf accuracy < 0.22679219 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-04, avg # of iterations = 2.0 negative rho (up, down): 9.303E-02 0.000E+00 total cpu time spent up to now is 106.2 secs total energy = -1030.36299134 Ry Harris-Foulkes estimate = -1030.36520021 Ry estimated scf accuracy < 0.12536481 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.95E-05, avg # of iterations = 2.0 negative rho (up, down): 6.651E-02 0.000E+00 total cpu time spent up to now is 120.2 secs total energy = -1030.36913941 Ry Harris-Foulkes estimate = -1030.38432711 Ry estimated scf accuracy < 0.05372473 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-05, avg # of iterations = 2.0 negative rho (up, down): 5.264E-03 0.000E+00 total cpu time spent up to now is 133.1 secs total energy = -1030.30758862 Ry Harris-Foulkes estimate = -1030.37168543 Ry estimated scf accuracy < 0.04438877 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-05, avg # of iterations = 3.8 negative rho (up, down): 9.773E-03 0.000E+00 total cpu time spent up to now is 151.7 secs total energy = -1030.34008514 Ry Harris-Foulkes estimate = -1030.34131475 Ry estimated scf accuracy < 0.01262850 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.2 negative rho (up, down): 6.664E-03 0.000E+00 total cpu time spent up to now is 167.3 secs total energy = -1030.34023896 Ry Harris-Foulkes estimate = -1030.34381719 Ry estimated scf accuracy < 0.00645362 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-06, avg # of iterations = 2.0 total cpu time spent up to now is 181.6 secs total energy = -1030.32884308 Ry Harris-Foulkes estimate = -1030.34091464 Ry estimated scf accuracy < 0.00517809 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-06, avg # of iterations = 3.5 total cpu time spent up to now is 200.2 secs total energy = -1030.33286695 Ry Harris-Foulkes estimate = -1030.33442842 Ry estimated scf accuracy < 0.00047725 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-07, avg # of iterations = 2.5 total cpu time spent up to now is 217.2 secs total energy = -1030.33334742 Ry Harris-Foulkes estimate = -1030.33354037 Ry estimated scf accuracy < 0.00024824 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-07, avg # of iterations = 2.0 total cpu time spent up to now is 232.0 secs total energy = -1030.33326659 Ry Harris-Foulkes estimate = -1030.33341543 Ry estimated scf accuracy < 0.00010467 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-08, avg # of iterations = 2.0 total cpu time spent up to now is 247.9 secs total energy = -1030.33322952 Ry Harris-Foulkes estimate = -1030.33331991 Ry estimated scf accuracy < 0.00001978 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-08, avg # of iterations = 2.8 total cpu time spent up to now is 265.0 secs total energy = -1030.33326571 Ry Harris-Foulkes estimate = -1030.33327210 Ry estimated scf accuracy < 0.00000391 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-09, avg # of iterations = 3.0 total cpu time spent up to now is 283.6 secs total energy = -1030.33325710 Ry Harris-Foulkes estimate = -1030.33326865 Ry estimated scf accuracy < 0.00000605 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-09, avg # of iterations = 3.0 total cpu time spent up to now is 302.2 secs total energy = -1030.33326209 Ry Harris-Foulkes estimate = -1030.33326359 Ry estimated scf accuracy < 0.00000037 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-10, avg # of iterations = 3.0 total cpu time spent up to now is 319.7 secs total energy = -1030.33326278 Ry Harris-Foulkes estimate = -1030.33326302 Ry estimated scf accuracy < 0.00000005 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-11, avg # of iterations = 3.0 total cpu time spent up to now is 337.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16377 PWs) bands (ev): -82.1046 -82.1046 -82.1038 -82.1038 -47.7921 -47.7921 -47.7920 -47.7920 -46.1317 -46.1317 -46.1316 -46.1316 -45.9497 -45.9497 -45.9496 -45.9496 -12.1906 -12.1906 -11.3470 -11.3470 -11.2724 -11.2724 -10.0581 -10.0581 -9.7760 -9.7760 -9.7340 -9.7340 -9.4465 -9.4465 -9.4124 -9.4124 -9.1135 -9.1135 -9.1008 -9.1008 -9.0463 -9.0463 -8.9886 -8.9886 -2.7775 -2.7775 -1.9248 -1.9248 0.8075 0.8075 0.8467 0.8467 2.3350 2.3350 2.5632 2.5632 2.6253 2.6253 2.6397 2.6397 2.8058 2.8058 2.8240 2.8240 2.9259 2.9259 3.4868 3.4868 3.5242 3.5242 3.6795 3.6795 3.9464 3.9464 4.1841 4.1841 4.4094 4.4094 4.6787 4.6787 4.7247 4.7247 4.8169 4.8169 4.8691 4.8691 4.8763 4.8763 5.1873 5.1873 5.2195 5.2195 5.3828 5.3828 5.3966 5.3966 5.9486 5.9486 6.3746 6.3746 6.3796 6.3796 6.4240 6.4240 6.4282 6.4282 6.5178 6.5178 7.0533 7.0533 7.0731 7.0731 7.1184 7.1184 7.7710 7.7710 8.5340 8.5340 9.0167 9.0167 9.2565 9.2565 9.2565 9.2565 9.2740 9.2740 9.3889 9.3889 9.4639 9.4639 9.9157 9.9157 10.2278 10.2278 10.2400 10.2400 10.2572 10.2572 11.3828 11.3828 13.2178 13.2178 14.1394 14.1394 14.1645 14.1645 14.4128 14.4128 16.2047 16.2047 16.5237 16.5237 17.0299 17.0299 17.0644 17.0645 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1671 ( 16374 PWs) bands (ev): -82.1043 -82.1043 -82.1041 -82.1041 -47.7921 -47.7921 -47.7920 -47.7920 -46.1316 -46.1316 -46.1316 -46.1316 -45.9497 -45.9497 -45.9496 -45.9496 -12.0843 -12.0843 -11.7780 -11.7780 -10.7611 -10.7611 -10.2726 -10.2726 -9.7585 -9.7585 -9.7359 -9.7359 -9.4586 -9.4586 -9.4398 -9.4398 -9.0975 -9.0975 -9.0916 -9.0916 -9.0200 -9.0200 -8.9939 -8.9939 -2.5776 -2.5776 -2.1528 -2.1528 0.7718 0.7718 0.8023 0.8023 2.2841 2.2841 2.3132 2.3132 2.6139 2.6139 2.7280 2.7280 3.0713 3.0713 3.1206 3.1206 3.1792 3.1792 3.4490 3.4490 3.4765 3.4765 3.5339 3.5339 4.0521 4.0521 4.3604 4.3604 4.4548 4.4548 4.4854 4.4854 4.4971 4.4971 4.5253 4.5253 4.7362 4.7362 5.2339 5.2339 5.2359 5.2359 5.3809 5.3809 5.4566 5.4566 5.5288 5.5288 5.5291 5.5291 6.1024 6.1024 6.1703 6.1703 6.1712 6.1712 6.6700 6.6700 6.6764 6.6764 6.9738 6.9738 6.9884 6.9884 7.3994 7.3994 7.6770 7.6770 8.6713 8.6713 8.9136 8.9136 9.2775 9.2775 9.2804 9.2804 9.4059 9.4059 9.4419 9.4419 9.7639 9.7639 9.9506 9.9506 10.1327 10.1327 10.1457 10.1457 10.2989 10.2989 10.9721 10.9721 13.4537 13.4537 13.9080 13.9080 14.5906 14.5906 14.7912 14.7912 16.0578 16.0578 16.2024 16.2024 16.3638 16.3638 16.5968 16.5968 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 0.0786 0.0786 0.0316 0.0316 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667-0.0000 ( 16355 PWs) bands (ev): -82.1041 -82.1041 -82.1040 -82.1040 -47.7920 -47.7920 -47.7920 -47.7920 -46.1316 -46.1316 -46.1316 -46.1316 -45.9496 -45.9496 -45.9496 -45.9496 -12.0980 -12.0980 -11.2568 -11.2568 -11.2478 -11.2478 -10.0997 -10.0997 -9.9322 -9.9322 -9.7095 -9.7095 -9.6563 -9.6563 -9.3850 -9.3850 -9.2636 -9.2636 -9.0974 -9.0974 -9.0012 -9.0012 -8.8426 -8.8426 -2.5492 -2.5492 -1.7131 -1.7131 0.5333 0.5333 0.9000 0.9000 1.9649 1.9649 2.0692 2.0692 2.2333 2.2333 2.5624 2.5624 2.7993 2.7993 2.9092 2.9092 3.0105 3.0105 3.1565 3.1565 4.0119 4.0119 4.0688 4.0688 4.1191 4.1191 4.1372 4.1372 4.1964 4.1964 4.7739 4.7739 4.7938 4.7938 5.0142 5.0142 5.0286 5.0286 5.0635 5.0635 5.2753 5.2753 5.3661 5.3661 5.3828 5.3828 5.4551 5.4551 5.8758 5.8758 6.2250 6.2250 6.3857 6.3857 6.4033 6.4033 6.4097 6.4097 6.6246 6.6246 6.7022 6.7022 7.0057 7.0057 7.1236 7.1236 7.6334 7.6334 8.5801 8.5801 9.0003 9.0003 9.2119 9.2119 9.2351 9.2351 9.3583 9.3583 9.4361 9.4361 9.8507 9.8507 10.1457 10.1457 10.2134 10.2134 10.2326 10.2326 10.3297 10.3297 11.6065 11.6065 13.1019 13.1019 14.0354 14.0354 14.2704 14.2704 14.5047 14.5047 16.0374 16.0374 16.3388 16.3388 16.7818 16.7818 17.2528 17.2532 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 0.0317 0.0317 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667 0.1671 ( 16378 PWs) bands (ev): -82.1042 -82.1042 -82.1042 -82.1042 -47.7921 -47.7921 -47.7920 -47.7920 -46.1317 -46.1317 -46.1316 -46.1316 -45.9496 -45.9496 -45.9496 -45.9496 -11.9947 -11.9947 -11.6982 -11.6982 -10.7402 -10.7402 -10.2935 -10.2935 -9.8881 -9.8881 -9.7920 -9.7920 -9.5768 -9.5768 -9.4745 -9.4745 -9.1852 -9.1852 -9.1191 -9.1191 -8.9547 -8.9547 -8.8775 -8.8775 -2.3608 -2.3608 -1.9472 -1.9472 0.6139 0.6139 0.7947 0.7947 1.9564 1.9564 2.1007 2.1007 2.2291 2.2291 2.3739 2.3739 2.8417 2.8417 2.9457 2.9457 3.3590 3.3590 3.4296 3.4296 3.8545 3.8545 3.8645 3.8645 4.1456 4.1456 4.2724 4.2724 4.4035 4.4035 4.5986 4.5986 4.6423 4.6423 4.8789 4.8789 4.9525 4.9525 5.1001 5.1001 5.1918 5.1918 5.2892 5.2892 5.5551 5.5551 5.5673 5.5673 5.7463 5.7463 6.1423 6.1423 6.1846 6.1846 6.2985 6.2985 6.5628 6.5628 6.6014 6.6014 6.8191 6.8191 6.9308 6.9308 7.3553 7.3553 7.5656 7.5656 8.6964 8.6964 8.9089 8.9089 9.2091 9.2091 9.2330 9.2330 9.3801 9.3801 9.4269 9.4269 10.0189 10.0189 10.0799 10.0799 10.2211 10.2211 10.2764 10.2764 10.4439 10.4439 11.1970 11.1970 13.3720 13.3720 13.8235 13.8235 14.6603 14.6603 14.8530 14.8530 16.0496 16.0496 16.1547 16.1547 16.3717 16.3717 16.7165 16.7165 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 0.9973 0.9973 0.8054 0.8054 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 16353 PWs) bands (ev): -82.1041 -82.1041 -82.1039 -82.1039 -47.7920 -47.7920 -47.7920 -47.7920 -46.1316 -46.1316 -46.1316 -46.1316 -45.9496 -45.9496 -45.9496 -45.9496 -11.8394 -11.8394 -11.2631 -11.2631 -10.9876 -10.9876 -10.2435 -10.2435 -10.2075 -10.2075 -10.1018 -10.1018 -9.6249 -9.6249 -9.4034 -9.4034 -9.2703 -9.2703 -9.0303 -9.0303 -9.0188 -9.0188 -8.8020 -8.8020 -1.9311 -1.9311 -1.1301 -1.1301 -0.1711 -0.1711 0.5953 0.5953 1.5443 1.5443 1.6729 1.6729 1.9741 1.9741 1.9809 1.9809 2.8061 2.8061 2.8757 2.8757 3.1173 3.1173 3.1627 3.1627 3.9830 3.9830 4.0927 4.0927 4.3099 4.3099 4.4309 4.4309 4.6168 4.6168 4.7035 4.7035 4.8904 4.8904 5.0369 5.0369 5.2099 5.2099 5.3044 5.3044 5.4354 5.4354 5.4890 5.4890 5.6145 5.6145 5.7484 5.7484 5.8608 5.8608 5.9203 5.9203 6.3069 6.3069 6.4242 6.4242 6.4686 6.4686 6.4930 6.4930 6.7397 6.7397 6.9671 6.9671 7.0471 7.0471 7.2932 7.2932 8.6896 8.6896 8.9347 8.9347 9.1240 9.1240 9.1722 9.1722 9.3123 9.3123 9.3798 9.3798 10.1882 10.1882 10.1931 10.1931 10.5332 10.5332 10.5506 10.5506 10.9431 10.9431 12.1814 12.1814 12.7212 12.7212 13.6466 13.6466 14.5465 14.5465 14.7340 14.7340 15.7267 15.7267 16.0510 16.0510 16.4095 16.4095 16.7011 16.7011 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 0.0014 0.0014 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.1671 ( 16362 PWs) bands (ev): -82.1041 -82.1041 -82.1040 -82.1040 -47.7920 -47.7920 -47.7920 -47.7920 -46.1316 -46.1316 -46.1316 -46.1316 -45.9496 -45.9496 -45.9496 -45.9496 -11.7498 -11.7498 -11.5052 -11.5052 -10.7431 -10.7431 -10.4342 -10.4342 -10.1573 -10.1573 -10.0469 -10.0469 -9.5726 -9.5726 -9.4759 -9.4759 -9.1966 -9.1966 -9.1032 -9.1032 -8.9540 -8.9540 -8.8561 -8.8561 -1.7858 -1.7858 -1.4157 -1.4157 0.1197 0.1197 0.4848 0.4848 1.5162 1.5162 1.7271 1.7271 1.7918 1.7918 1.9435 1.9435 2.7542 2.7542 2.8769 2.8769 3.3989 3.3989 3.6169 3.6169 3.8020 3.8020 3.9127 3.9127 4.2481 4.2481 4.5157 4.5157 4.5649 4.5649 4.6575 4.6575 4.9401 4.9401 4.9872 4.9872 5.0724 5.0724 5.1793 5.1793 5.3712 5.3712 5.4878 5.4878 5.5955 5.5955 5.6147 5.6147 5.9517 5.9517 6.1960 6.1960 6.3027 6.3027 6.3977 6.3977 6.4216 6.4216 6.5725 6.5725 6.7005 6.7005 6.8764 6.8764 7.2009 7.2009 7.2943 7.2943 8.7553 8.7553 8.8791 8.8791 9.0864 9.0864 9.1368 9.1368 9.3413 9.3413 9.3863 9.3863 10.1124 10.1124 10.1219 10.1219 10.5690 10.5690 10.5747 10.5747 11.1986 11.1986 11.7696 11.7696 13.0740 13.0740 13.4852 13.4852 14.8611 14.8611 15.0264 15.0264 15.7640 15.7640 16.0808 16.0808 16.2986 16.2986 16.4502 16.4502 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 0.2742 0.2742 0.1586 0.1586 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 16278 PWs) bands (ev): -82.1035 -82.1035 -82.1035 -82.1035 -47.7918 -47.7918 -47.7918 -47.7918 -46.1315 -46.1315 -46.1315 -46.1315 -45.9494 -45.9494 -45.9494 -45.9494 -11.4940 -11.4940 -11.4940 -11.4940 -10.5823 -10.5823 -10.5823 -10.5823 -10.3195 -10.3195 -10.3195 -10.3195 -9.5235 -9.5235 -9.5235 -9.5235 -9.1277 -9.1277 -9.1277 -9.1277 -8.8986 -8.8986 -8.8986 -8.8986 -1.0744 -1.0744 -1.0744 -1.0744 -0.2962 -0.2962 -0.2962 -0.2962 1.5937 1.5937 1.5937 1.5937 1.7961 1.7961 1.7961 1.7961 2.8532 2.8532 2.8532 2.8532 3.1078 3.1078 3.1078 3.1078 4.0257 4.0257 4.0257 4.0257 4.5306 4.5306 4.5306 4.5306 4.6085 4.6085 4.6085 4.6085 5.0160 5.0160 5.0160 5.0160 5.2933 5.2933 5.2933 5.2933 5.4585 5.4585 5.4585 5.4585 5.7529 5.7529 5.7529 5.7529 6.1266 6.1266 6.1266 6.1266 6.2145 6.2145 6.2145 6.2145 6.6486 6.6486 6.6486 6.6486 6.7839 6.7839 6.7839 6.7839 7.0212 7.0212 7.0212 7.0212 8.8226 8.8226 8.8226 8.8226 9.1148 9.1148 9.1148 9.1148 9.3236 9.3236 9.3236 9.3236 10.1762 10.1762 10.1762 10.1762 10.6979 10.6979 10.6979 10.6979 11.9798 11.9798 11.9798 11.9798 12.9502 12.9502 12.9502 12.9502 14.7968 14.7968 14.7968 14.7968 15.8152 15.8152 15.8152 15.8152 16.1961 16.1961 16.1961 16.1961 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 0.0035 0.0035 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.1671 ( 16334 PWs) bands (ev): -82.1039 -82.1039 -82.1039 -82.1039 -47.7920 -47.7920 -47.7920 -47.7920 -46.1316 -46.1316 -46.1316 -46.1316 -45.9496 -45.9496 -45.9495 -45.9495 -11.4742 -11.4742 -11.4718 -11.4718 -10.7180 -10.7180 -10.7136 -10.7136 -10.1968 -10.1968 -10.1726 -10.1726 -9.5298 -9.5298 -9.5173 -9.5173 -9.1043 -9.1043 -9.1010 -9.1010 -8.9491 -8.9491 -8.9451 -8.9451 -1.1403 -1.1403 -1.1382 -1.1382 -0.1698 -0.1698 -0.1621 -0.1621 1.4270 1.4270 1.5647 1.5647 1.6635 1.6635 1.8315 1.8315 2.7878 2.7878 2.8668 2.8668 3.4708 3.4708 3.4713 3.4713 3.8300 3.8300 3.8612 3.8612 4.3220 4.3220 4.3321 4.3321 4.6662 4.6662 4.7079 4.7079 5.0890 5.0890 5.0973 5.0973 5.2537 5.2537 5.2550 5.2550 5.4294 5.4294 5.4386 5.4386 5.6885 5.6885 5.6901 5.6901 6.1542 6.1542 6.1607 6.1607 6.2767 6.2767 6.2820 6.2820 6.6103 6.6103 6.6173 6.6173 6.7535 6.7535 6.7612 6.7612 7.1023 7.1023 7.1028 7.1028 8.8094 8.8094 8.8355 8.8355 9.0304 9.0304 9.0869 9.0869 9.3319 9.3319 9.3587 9.3587 10.1312 10.1312 10.1345 10.1345 10.7213 10.7213 10.7220 10.7220 12.0108 12.0108 12.0206 12.0206 12.9212 12.9212 12.9360 12.9360 15.0668 15.0668 15.1056 15.1056 15.5056 15.5056 15.9194 15.9194 16.1199 16.1199 16.4326 16.4326 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 0.0866 0.0866 0.0696 0.0696 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1667-0.0000 ( 16364 PWs) bands (ev): -82.1043 -82.1043 -82.1039 -82.1039 -47.7921 -47.7921 -47.7920 -47.7920 -46.1317 -46.1317 -46.1316 -46.1316 -45.9496 -45.9496 -45.9496 -45.9496 -12.0097 -12.0097 -11.2351 -11.2351 -11.1636 -11.1636 -10.1444 -10.1444 -9.9205 -9.9205 -9.7874 -9.7874 -9.7159 -9.7159 -9.4622 -9.4622 -9.3217 -9.3217 -9.1335 -9.1335 -8.9965 -8.9965 -8.8050 -8.8050 -2.3589 -2.3589 -1.5135 -1.5135 0.2360 0.2360 0.7961 0.7961 1.6357 1.6357 1.8960 1.8960 2.4381 2.4381 2.6213 2.6213 2.7246 2.7246 2.7577 2.7577 3.1756 3.1756 3.4254 3.4254 3.5117 3.5117 4.0525 4.0525 4.0627 4.0627 4.1971 4.1971 4.4815 4.4815 4.5525 4.5525 4.9557 4.9557 5.1339 5.1339 5.1799 5.1799 5.2031 5.2031 5.3882 5.3882 5.4563 5.4563 5.4882 5.4882 5.5174 5.5174 5.8506 5.8506 6.0891 6.0891 6.4054 6.4054 6.4102 6.4102 6.4478 6.4478 6.4858 6.4858 6.6980 6.6980 6.9823 6.9823 7.1292 7.1292 7.5124 7.5124 8.6066 8.6066 8.9748 8.9748 9.1480 9.1480 9.2181 9.2181 9.3450 9.3450 9.4489 9.4489 9.9939 9.9939 10.1766 10.1766 10.2417 10.2417 10.2670 10.2670 10.6113 10.6113 11.7666 11.7666 12.9859 12.9859 13.8169 13.8169 14.3743 14.3743 14.6656 14.6656 15.7870 15.7870 16.0902 16.0902 16.8580 16.8580 17.2828 17.2828 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 0.9996 0.9996 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1667 0.1671 ( 16376 PWs) bands (ev): -82.1043 -82.1043 -82.1041 -82.1041 -47.7921 -47.7921 -47.7920 -47.7920 -46.1317 -46.1317 -46.1316 -46.1316 -45.9496 -45.9496 -45.9496 -45.9496 -11.9100 -11.9100 -11.6243 -11.6243 -10.7252 -10.7252 -10.3052 -10.3052 -9.9149 -9.9149 -9.7814 -9.7814 -9.7238 -9.7238 -9.4857 -9.4857 -9.3112 -9.3112 -9.1201 -9.1201 -8.9541 -8.9541 -8.8427 -8.8427 -2.1941 -2.1941 -1.7438 -1.7438 0.3710 0.3710 0.6804 0.6804 1.5780 1.5780 1.9486 1.9486 2.2383 2.2383 2.6712 2.6712 2.8312 2.8312 3.0937 3.0937 3.2972 3.2972 3.3819 3.3819 3.4269 3.4269 4.0189 4.0189 4.0474 4.0474 4.3440 4.3440 4.4874 4.4874 4.5721 4.5721 4.8040 4.8040 4.8844 4.8844 5.0863 5.0863 5.2586 5.2586 5.2849 5.2849 5.3703 5.3703 5.4584 5.4584 5.6786 5.6786 5.8178 5.8178 6.1620 6.1620 6.2218 6.2218 6.4237 6.4237 6.4635 6.4635 6.6507 6.6507 6.6754 6.6754 6.9102 6.9102 7.3139 7.3139 7.4609 7.4609 8.7125 8.7125 8.8971 8.8971 9.1316 9.1316 9.2287 9.2287 9.3719 9.3719 9.4316 9.4316 9.9963 9.9963 10.0437 10.0437 10.1906 10.1906 10.5250 10.5250 10.7256 10.7256 11.3994 11.3994 13.2382 13.2382 13.6692 13.6692 14.7298 14.7298 14.9859 14.9859 15.8503 15.8503 15.9978 15.9978 16.4739 16.4739 16.5744 16.5744 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 0.9995 0.9995 0.9833 0.9833 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 k = 0.1667 0.3333-0.0000 ( 16348 PWs) bands (ev): -82.1040 -82.1040 -82.1040 -82.1040 -47.7920 -47.7920 -47.7920 -47.7920 -46.1316 -46.1316 -46.1316 -46.1316 -45.9496 -45.9496 -45.9496 -45.9496 -11.7665 -11.7665 -11.2539 -11.2539 -10.9045 -10.9045 -10.2374 -10.2374 -10.1437 -10.1437 -10.0679 -10.0679 -9.6971 -9.6971 -9.4302 -9.4302 -9.3801 -9.3801 -9.1086 -9.1086 -9.0641 -9.0641 -8.8474 -8.8474 -1.8506 -1.8506 -0.9847 -0.9847 -0.4197 -0.4197 0.3851 0.3851 1.4929 1.4929 1.7816 1.7816 2.1797 2.1797 2.3162 2.3162 2.5197 2.5197 3.0083 3.0083 3.0722 3.0722 3.2730 3.2730 3.7541 3.7541 4.0964 4.0964 4.2050 4.2050 4.2280 4.2280 4.6286 4.6286 4.8799 4.8799 4.9240 4.9240 5.1344 5.1344 5.2101 5.2101 5.4162 5.4162 5.5116 5.5116 5.5206 5.5206 5.6990 5.6990 5.8155 5.8155 5.8483 5.8483 5.8650 5.8650 6.3641 6.3641 6.3847 6.3847 6.5065 6.5065 6.5515 6.5515 6.7719 6.7719 6.8941 6.8941 7.0601 7.0601 7.2149 7.2149 8.6782 8.6782 8.8948 8.8948 9.0592 9.0592 9.1574 9.1574 9.3315 9.3315 9.4134 9.4134 10.1698 10.1698 10.1844 10.1844 10.2592 10.2592 10.5430 10.5430 11.2704 11.2704 12.1719 12.1719 12.6586 12.6586 13.2914 13.2914 14.6800 14.6800 14.8694 14.8694 15.5740 15.5740 16.0112 16.0112 16.6704 16.6704 16.9560 16.9560 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 0.0055 0.0055 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.3333 0.1671 ( 16362 PWs) bands (ev): -82.1041 -82.1041 -82.1040 -82.1040 -47.7920 -47.7920 -47.7920 -47.7920 -46.1316 -46.1316 -46.1316 -46.1316 -45.9496 -45.9496 -45.9496 -45.9496 -11.6827 -11.6827 -11.4539 -11.4539 -10.7143 -10.7143 -10.3947 -10.3947 -10.1135 -10.1135 -10.0092 -10.0092 -9.6574 -9.6574 -9.5053 -9.5053 -9.3186 -9.3186 -9.1354 -9.1354 -9.0174 -9.0174 -8.9005 -8.9005 -1.7529 -1.7529 -1.2609 -1.2609 -0.1770 -0.1770 0.3615 0.3615 1.3862 1.3862 1.8481 1.8481 2.1201 2.1201 2.2488 2.2488 2.6046 2.6046 2.8447 2.8447 3.4100 3.4100 3.4941 3.4941 3.7837 3.7837 3.9117 3.9117 4.1319 4.1319 4.3889 4.3889 4.4600 4.4600 4.8501 4.8501 4.8813 4.8813 5.0296 5.0296 5.1946 5.1946 5.3014 5.3014 5.3943 5.3943 5.5116 5.5116 5.6028 5.6028 5.7821 5.7821 6.0336 6.0336 6.1755 6.1755 6.3191 6.3191 6.3461 6.3461 6.4808 6.4808 6.6376 6.6376 6.7098 6.7098 6.8176 6.8176 7.1580 7.1580 7.2025 7.2025 8.7490 8.7490 8.8585 8.8585 9.0516 9.0516 9.1476 9.1476 9.3610 9.3610 9.4094 9.4094 10.0763 10.0763 10.1852 10.1852 10.2053 10.2053 10.6140 10.6140 11.4176 11.4176 11.8981 11.8981 12.8682 12.8682 13.2264 13.2264 14.9758 14.9758 15.1319 15.1319 15.5993 15.5993 15.9117 15.9117 16.5106 16.5106 16.7087 16.7088 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 0.8428 0.8428 0.0018 0.0018 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.5000 0.0000 ( 16302 PWs) bands (ev): -82.1037 -82.1037 -82.1037 -82.1037 -47.7919 -47.7919 -47.7919 -47.7919 -46.1315 -46.1315 -46.1315 -46.1315 -45.9495 -45.9495 -45.9495 -45.9495 -11.4538 -11.4538 -11.4538 -11.4538 -10.5150 -10.5150 -10.5150 -10.5150 -10.2760 -10.2760 -10.2760 -10.2760 -9.5579 -9.5579 -9.5579 -9.5579 -9.2133 -9.2133 -9.2133 -9.2133 -8.9852 -8.9852 -8.9852 -8.9852 -1.1603 -1.1603 -1.1603 -1.1603 -0.2874 -0.2874 -0.2874 -0.2874 1.7140 1.7140 1.7140 1.7140 1.9361 1.9361 1.9361 1.9361 2.7259 2.7259 2.7259 2.7259 3.1983 3.1983 3.1983 3.1983 3.9095 3.9095 3.9095 3.9095 4.5509 4.5509 4.5509 4.5509 4.5963 4.5963 4.5963 4.5963 5.0518 5.0518 5.0518 5.0518 5.3707 5.3707 5.3707 5.3707 5.6208 5.6208 5.6208 5.6208 5.7028 5.7028 5.7028 5.7028 6.1230 6.1230 6.1230 6.1230 6.1835 6.1835 6.1835 6.1835 6.6855 6.6855 6.6855 6.6855 6.8139 6.8139 6.8139 6.8139 6.9631 6.9631 6.9631 6.9631 8.7817 8.7817 8.7817 8.7817 9.0768 9.0768 9.0768 9.0768 9.3589 9.3589 9.3589 9.3589 10.2153 10.2153 10.2153 10.2153 10.4557 10.4557 10.4557 10.4557 12.0609 12.0609 12.0609 12.0609 12.7078 12.7078 12.7078 12.7078 14.8930 14.8930 14.8930 14.8930 15.9610 15.9610 15.9610 15.9610 16.3663 16.3663 16.3663 16.3663 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 0.0002 0.0002 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 k = 0.1667-0.5000 0.1671 ( 16336 PWs) bands (ev): -82.1039 -82.1039 -82.1039 -82.1039 -47.7920 -47.7920 -47.7920 -47.7920 -46.1316 -46.1316 -46.1316 -46.1316 -45.9496 -45.9496 -45.9496 -45.9496 -11.4376 -11.4376 -11.4357 -11.4357 -10.6381 -10.6381 -10.6337 -10.6337 -10.1672 -10.1672 -10.1443 -10.1443 -9.5647 -9.5647 -9.5512 -9.5512 -9.1726 -9.1726 -9.1714 -9.1714 -9.0451 -9.0451 -9.0413 -9.0413 -1.2196 -1.2196 -1.2132 -1.2132 -0.1928 -0.1928 -0.1890 -0.1890 1.6318 1.6318 1.6368 1.6368 1.9544 1.9544 1.9794 1.9794 2.5600 2.5600 2.6299 2.6299 3.5326 3.5326 3.5407 3.5407 3.9091 3.9091 3.9435 3.9435 4.2257 4.2257 4.2279 4.2279 4.6992 4.6992 4.7561 4.7561 4.9663 4.9663 4.9669 4.9669 5.3611 5.3611 5.3612 5.3612 5.6055 5.6055 5.6089 5.6089 5.7371 5.7371 5.7423 5.7423 6.0618 6.0618 6.0673 6.0673 6.2924 6.2924 6.2981 6.2981 6.6519 6.6519 6.6576 6.6576 6.7799 6.7799 6.7844 6.7844 7.0066 7.0066 7.0073 7.0073 8.7884 8.7884 8.8133 8.8133 9.0409 9.0409 9.0867 9.0867 9.3628 9.3628 9.3834 9.3834 10.1548 10.1548 10.1566 10.1566 10.4789 10.4789 10.4835 10.4835 12.0834 12.0834 12.0900 12.0900 12.6868 12.6868 12.6959 12.6959 15.1284 15.1284 15.1431 15.1431 15.7191 15.7191 15.9715 15.9715 16.4008 16.4008 16.5912 16.5912 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 0.0165 0.0165 0.0145 0.0145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3333-0.0000 ( 16344 PWs) bands (ev): -82.1041 -82.1041 -82.1039 -82.1039 -47.7920 -47.7920 -47.7920 -47.7920 -46.1316 -46.1316 -46.1316 -46.1316 -45.9496 -45.9496 -45.9496 -45.9496 -11.5774 -11.5774 -11.2615 -11.2615 -10.6713 -10.6713 -10.2211 -10.2211 -10.0794 -10.0794 -10.0077 -10.0077 -9.8577 -9.8577 -9.5309 -9.5309 -9.5109 -9.5109 -9.2141 -9.2141 -9.1870 -9.1870 -8.9962 -8.9962 -1.6258 -1.6258 -0.8761 -0.8761 -0.6536 -0.6536 0.0285 0.0285 1.5362 1.5362 2.1540 2.1540 2.2834 2.2834 2.3055 2.3055 2.4722 2.4722 2.7261 2.7261 3.4445 3.4445 3.4862 3.4862 3.5865 3.5865 3.8595 3.8595 3.9046 3.9046 4.3832 4.3832 4.6181 4.6181 4.9655 4.9655 5.1570 5.1570 5.2916 5.2916 5.3286 5.3286 5.3460 5.3460 5.3678 5.3678 5.6299 5.6299 5.7690 5.7690 5.8035 5.8035 5.9577 5.9577 6.0516 6.0516 6.3571 6.3571 6.4257 6.4257 6.6542 6.6542 6.6730 6.6730 6.7228 6.7228 6.8046 6.8046 7.0255 7.0255 7.0558 7.0558 8.6622 8.6622 8.7865 8.7865 8.9901 8.9901 9.1104 9.1104 9.3725 9.3725 9.4376 9.4376 9.9171 9.9171 10.2303 10.2303 10.3095 10.3095 10.3333 10.3333 11.7358 11.7358 12.1668 12.1668 12.4590 12.4590 12.6867 12.6867 14.9243 14.9243 15.0974 15.0974 15.7050 15.7050 16.2202 16.2202 16.7413 16.7413 17.1749 17.1749 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3333 0.1671 ( 16341 PWs) bands (ev): -82.1040 -82.1040 -82.1039 -82.1039 -47.7920 -47.7920 -47.7920 -47.7920 -46.1316 -46.1316 -46.1316 -46.1316 -45.9496 -45.9496 -45.9496 -45.9496 -11.5150 -11.5150 -11.3547 -11.3547 -10.6144 -10.6144 -10.3337 -10.3337 -10.0695 -10.0695 -9.9108 -9.9108 -9.8443 -9.8443 -9.5591 -9.5591 -9.5141 -9.5141 -9.1758 -9.1758 -9.1658 -9.1658 -9.0560 -9.0560 -1.6113 -1.6113 -1.1169 -1.1169 -0.4339 -0.4339 0.0777 0.0777 1.5265 1.5265 2.0020 2.0020 2.1163 2.1163 2.2994 2.2994 2.7354 2.7354 3.0638 3.0638 3.2241 3.2241 3.4432 3.4432 3.6608 3.6608 3.8481 3.8481 4.1560 4.1560 4.2871 4.2871 4.4982 4.4982 4.8418 4.8418 4.9396 4.9396 5.1590 5.1590 5.2185 5.2185 5.2688 5.2688 5.5989 5.5989 5.6412 5.6412 5.8002 5.8002 5.8466 5.8466 6.0857 6.0857 6.2606 6.2606 6.3369 6.3369 6.4271 6.4271 6.5510 6.5510 6.6540 6.6540 6.7196 6.7196 6.7864 6.7864 6.9737 6.9737 7.0487 7.0487 8.7357 8.7357 8.8035 8.8035 9.0256 9.0256 9.1206 9.1206 9.3943 9.3943 9.4321 9.4321 9.9094 9.9094 10.1027 10.1027 10.2649 10.2649 10.3927 10.3927 11.7972 11.7972 12.0922 12.0922 12.4940 12.4940 12.6815 12.6815 15.1544 15.1544 15.3319 15.3319 15.7670 15.7670 16.0250 16.0250 16.7027 16.7027 16.9843 16.9843 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 0.4351 0.4351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5000 0.0000 ( 16358 PWs) bands (ev): -82.1041 -82.1041 -82.1041 -82.1041 -47.7920 -47.7920 -47.7920 -47.7920 -46.1317 -46.1317 -46.1317 -46.1317 -45.9496 -45.9496 -45.9496 -45.9496 -11.3685 -11.3685 -11.3685 -11.3685 -10.3450 -10.3450 -10.3450 -10.3450 -10.1427 -10.1427 -10.1427 -10.1427 -9.6878 -9.6878 -9.6878 -9.6878 -9.4199 -9.4199 -9.4199 -9.4199 -9.1460 -9.1460 -9.1460 -9.1460 -1.2918 -1.2918 -1.2918 -1.2918 -0.3120 -0.3120 -0.3120 -0.3120 1.9141 1.9141 1.9141 1.9141 2.1489 2.1489 2.1489 2.1489 2.9278 2.9278 2.9278 2.9278 3.0515 3.0515 3.0515 3.0515 3.8034 3.8034 3.8034 3.8034 4.3798 4.3798 4.3798 4.3798 4.7269 4.7269 4.7269 4.7269 5.2857 5.2857 5.2857 5.2857 5.3546 5.3546 5.3546 5.3546 5.5907 5.5907 5.5907 5.5907 5.6204 5.6204 5.6204 5.6204 6.2610 6.2610 6.2610 6.2610 6.3079 6.3079 6.3079 6.3079 6.6627 6.6627 6.6627 6.6627 6.8444 6.8444 6.8444 6.8444 6.9191 6.9191 6.9191 6.9191 8.6845 8.6845 8.6845 8.6845 9.0347 9.0347 9.0347 9.0347 9.4159 9.4159 9.4159 9.4159 10.0347 10.0347 10.0347 10.0347 10.2907 10.2907 10.2907 10.2907 12.1357 12.1357 12.1357 12.1357 12.2952 12.2952 12.2952 12.2952 15.1271 15.1271 15.1271 15.1271 16.2851 16.2851 16.2851 16.2851 16.6368 16.6368 16.6368 16.6368 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 0.9913 0.9913 0.9913 0.9913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5000 0.1671 ( 16322 PWs) bands (ev): -82.1038 -82.1038 -82.1038 -82.1038 -47.7920 -47.7920 -47.7920 -47.7920 -46.1316 -46.1316 -46.1316 -46.1316 -45.9496 -45.9496 -45.9495 -45.9495 -11.3599 -11.3599 -11.3589 -11.3589 -10.4285 -10.4285 -10.4244 -10.4244 -10.0754 -10.0754 -10.0552 -10.0552 -9.6917 -9.6917 -9.6763 -9.6763 -9.4100 -9.4100 -9.4089 -9.4089 -9.1644 -9.1644 -9.1627 -9.1627 -1.3633 -1.3633 -1.3563 -1.3563 -0.2198 -0.2198 -0.2114 -0.2114 1.7894 1.7894 1.8667 1.8667 2.1811 2.1811 2.2459 2.2459 2.6984 2.6984 2.7593 2.7593 3.4338 3.4338 3.4462 3.4462 3.7704 3.7704 3.7830 3.7830 4.2870 4.2870 4.3306 4.3306 4.5939 4.5939 4.5978 4.5978 5.0723 5.0723 5.0767 5.0767 5.3710 5.3710 5.3811 5.3811 5.5669 5.5669 5.5861 5.5861 5.8856 5.8856 5.8924 5.8924 6.1735 6.1735 6.1743 6.1743 6.4133 6.4133 6.4135 6.4135 6.7012 6.7012 6.7046 6.7046 6.7481 6.7481 6.7484 6.7484 6.8696 6.8696 6.8724 6.8724 8.7402 8.7402 8.7574 8.7574 9.0520 9.0520 9.0772 9.0772 9.4149 9.4149 9.4264 9.4264 9.9876 9.9876 9.9943 9.9943 10.2671 10.2671 10.2676 10.2676 12.1441 12.1441 12.1469 12.1469 12.2773 12.2773 12.3012 12.3012 15.3298 15.3298 15.3482 15.3482 16.0928 16.0928 16.3246 16.3246 16.6389 16.6389 16.7994 16.7994 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 0.9997 0.9997 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.0000 ( 16260 PWs) bands (ev): -82.1034 -82.1034 -82.1034 -82.1034 -47.7919 -47.7919 -47.7919 -47.7919 -46.1315 -46.1315 -46.1315 -46.1315 -45.9495 -45.9495 -45.9495 -45.9495 -11.3232 -11.3232 -11.3232 -11.3232 -10.2226 -10.2226 -10.2226 -10.2226 -9.9511 -9.9511 -9.9511 -9.9511 -9.8922 -9.8922 -9.8922 -9.8922 -9.5605 -9.5605 -9.5605 -9.5605 -9.2136 -9.2136 -9.2136 -9.2136 -1.3432 -1.3432 -1.3432 -1.3432 -0.3410 -0.3410 -0.3410 -0.3410 2.0373 2.0373 2.0373 2.0373 2.2286 2.2286 2.2286 2.2286 2.7172 2.7172 2.7172 2.7172 3.5569 3.5569 3.5569 3.5569 3.8409 3.8409 3.8409 3.8409 3.9517 3.9517 3.9517 3.9517 4.7244 4.7244 4.7244 4.7244 5.3147 5.3147 5.3147 5.3147 5.4702 5.4702 5.4702 5.4702 5.5372 5.5372 5.5372 5.5372 5.6359 5.6359 5.6359 5.6359 6.3329 6.3329 6.3329 6.3329 6.4051 6.4051 6.4051 6.4051 6.6150 6.6150 6.6150 6.6150 6.8163 6.8163 6.8163 6.8163 6.9593 6.9593 6.9593 6.9593 8.6190 8.6190 8.6190 8.6190 9.0340 9.0340 9.0340 9.0340 9.4385 9.4385 9.4385 9.4385 9.8447 9.8447 9.8447 9.8447 10.3307 10.3307 10.3307 10.3307 12.1067 12.1067 12.1067 12.1067 12.1519 12.1519 12.1519 12.1519 15.2603 15.2603 15.2603 15.2603 16.5185 16.5185 16.5185 16.5185 16.8709 16.8709 16.8709 16.8709 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 k =-0.5000-0.5000 0.1671 ( 16316 PWs) bands (ev): -82.1038 -82.1038 -82.1038 -82.1038 -47.7920 -47.7920 -47.7920 -47.7920 -46.1316 -46.1316 -46.1316 -46.1316 -45.9496 -45.9496 -45.9496 -45.9496 -11.3182 -11.3182 -11.3182 -11.3182 -10.2641 -10.2641 -10.2641 -10.2641 -9.9161 -9.9161 -9.9161 -9.9161 -9.8738 -9.8738 -9.8738 -9.8738 -9.5921 -9.5921 -9.5921 -9.5921 -9.1959 -9.1959 -9.1959 -9.1959 -1.4257 -1.4257 -1.4257 -1.4257 -0.2246 -0.2246 -0.2246 -0.2246 1.8843 1.8843 1.8843 1.8843 2.2128 2.2128 2.2128 2.2128 3.0675 3.0675 3.0675 3.0675 3.5149 3.5149 3.5149 3.5149 3.7745 3.7745 3.7745 3.7745 3.8897 3.8897 3.8897 3.8897 4.7685 4.7685 4.7685 4.7685 4.9806 4.9806 4.9806 4.9806 5.3938 5.3938 5.3938 5.3938 5.4916 5.4916 5.4916 5.4916 6.0835 6.0835 6.0835 6.0835 6.3393 6.3393 6.3393 6.3393 6.4004 6.4004 6.4004 6.4004 6.5971 6.5971 6.5971 6.5971 6.8164 6.8164 6.8164 6.8164 6.8309 6.8309 6.8309 6.8309 8.7150 8.7150 8.7150 8.7150 9.0688 9.0688 9.0688 9.0688 9.4363 9.4363 9.4363 9.4363 9.7841 9.7841 9.7841 9.7841 10.2914 10.2914 10.2914 10.2914 12.0743 12.0743 12.0743 12.0743 12.1924 12.1924 12.1924 12.1924 15.4630 15.4630 15.4630 15.4630 16.5146 16.5146 16.5146 16.5146 16.9174 16.9174 16.9174 16.9174 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 the Fermi energy is 10.0992 ev ! total energy = -1030.33326292 Ry Harris-Foulkes estimate = -1030.33326290 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -564.25655474 Ry hartree contribution = 359.24817635 Ry xc contribution = -197.62595194 Ry ewald contribution = -627.69834372 Ry smearing contrib. (-TS) = -0.00058886 Ry convergence has been achieved in 20 iterations Writing output data file CoxSbO3x2.save init_run : 5.16s CPU 5.31s WALL ( 1 calls) electrons : 327.37s CPU 330.24s WALL ( 1 calls) Called by init_run: wfcinit : 4.89s CPU 4.97s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 287.33s CPU 289.77s WALL ( 20 calls) sum_band : 38.11s CPU 38.47s WALL ( 20 calls) v_of_rho : 0.11s CPU 0.12s WALL ( 21 calls) v_h : 0.01s CPU 0.01s WALL ( 21 calls) v_xc : 0.10s CPU 0.11s WALL ( 21 calls) newd : 1.67s CPU 1.67s WALL ( 21 calls) mix_rho : 0.13s CPU 0.13s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.50s CPU 0.60s WALL ( 820 calls) cegterg : 279.10s CPU 281.38s WALL ( 400 calls) Called by sum_band: sum_band:bec : 2.76s CPU 2.75s WALL ( 400 calls) addusdens : 0.58s CPU 0.60s WALL ( 20 calls) Called by *egterg: h_psi : 181.00s CPU 183.17s WALL ( 1501 calls) s_psi : 16.62s CPU 16.51s WALL ( 1501 calls) g_psi : 0.32s CPU 0.30s WALL ( 1081 calls) cdiaghg : 49.78s CPU 49.94s WALL ( 1481 calls) cegterg:over : 14.07s CPU 14.11s WALL ( 1081 calls) cegterg:upda : 9.72s CPU 9.70s WALL ( 1081 calls) cegterg:last : 4.10s CPU 4.09s WALL ( 400 calls) cdiaghg:chol : 2.43s CPU 2.47s WALL ( 1481 calls) cdiaghg:inve : 1.90s CPU 1.89s WALL ( 1481 calls) cdiaghg:para : 3.75s CPU 3.79s WALL ( 2962 calls) Called by h_psi: h_psi:vloc : 147.19s CPU 149.40s WALL ( 1501 calls) h_psi:vnl : 33.42s CPU 33.38s WALL ( 1501 calls) add_vuspsi : 16.92s CPU 16.91s WALL ( 1501 calls) General routines calbec : 22.52s CPU 22.55s WALL ( 1901 calls) fft : 0.31s CPU 0.30s WALL ( 635 calls) ffts : 0.06s CPU 0.08s WALL ( 164 calls) fftw : 168.05s CPU 170.75s WALL ( 773364 calls) interpolate : 0.15s CPU 0.16s WALL ( 164 calls) Parallel routines fft_scatter : 91.76s CPU 92.46s WALL ( 774163 calls) PWSCF : 5m42.44s CPU 5m50.73s WALL This run was terminated on: 10:24: 9 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=