Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:33:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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 31 18 5 1974 866 133 Max 32 19 6 1985 888 142 Sum 2299 1329 387 142697 63075 9865 bravais-lattice index = 14 lattice parameter (alat) = 8.9443 a.u. unit-cell volume = 1448.0904 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 92.00 number of Kohn-Sham states= 110 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)= 8.944262 celldm(2)= 1.109759 celldm(3)= 2.121620 celldm(4)= 0.511069 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 1.109759 0.000000 ) a(3) = ( 0.000000 1.084295 1.823616 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.901097 -0.535778 ) b(3) = ( 0.000000 0.000000 0.548361 ) 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 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 O 6.00 15.99940 O( 1.00) Sb 5.00 121.76000 Sb( 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 ) ( 0.5421474 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9118082 ) 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 ) ( -0.5421474 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9118082 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.1827870), wk = 0.0222222 k( 3) = ( 0.0000000 0.1501828 -0.0892964), wk = 0.0222222 k( 4) = ( 0.0000000 0.1501828 0.0934906), wk = 0.0222222 k( 5) = ( 0.0000000 0.1501828 -0.2720834), wk = 0.0222222 k( 6) = ( 0.0000000 0.3003655 -0.1785928), wk = 0.0222222 k( 7) = ( 0.0000000 0.3003655 0.0041942), wk = 0.0222222 k( 8) = ( 0.0000000 0.3003655 -0.3613798), wk = 0.0222222 k( 9) = ( 0.0000000 -0.4505483 0.2678892), wk = 0.0111111 k( 10) = ( 0.0000000 -0.4505483 0.4506762), wk = 0.0222222 k( 11) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0222222 k( 12) = ( 0.2000000 -0.0000000 0.1827870), wk = 0.0444444 k( 13) = ( 0.2000000 0.1501828 -0.0892964), wk = 0.0444444 k( 14) = ( 0.2000000 0.1501828 0.0934906), wk = 0.0444444 k( 15) = ( 0.2000000 0.1501828 -0.2720834), wk = 0.0444444 k( 16) = ( 0.2000000 0.3003655 -0.1785928), wk = 0.0444444 k( 17) = ( 0.2000000 0.3003655 0.0041942), wk = 0.0444444 k( 18) = ( 0.2000000 0.3003655 -0.3613798), wk = 0.0444444 k( 19) = ( 0.2000000 -0.4505483 0.2678892), wk = 0.0222222 k( 20) = ( 0.2000000 -0.4505483 0.4506762), wk = 0.0444444 k( 21) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0222222 k( 22) = ( 0.4000000 -0.0000000 0.1827870), wk = 0.0444444 k( 23) = ( 0.4000000 0.1501828 -0.0892964), wk = 0.0444444 k( 24) = ( 0.4000000 0.1501828 0.0934906), wk = 0.0444444 k( 25) = ( 0.4000000 0.1501828 -0.2720834), wk = 0.0444444 k( 26) = ( 0.4000000 0.3003655 -0.1785928), wk = 0.0444444 k( 27) = ( 0.4000000 0.3003655 0.0041942), wk = 0.0444444 k( 28) = ( 0.4000000 0.3003655 -0.3613798), wk = 0.0444444 k( 29) = ( 0.4000000 -0.4505483 0.2678892), wk = 0.0222222 k( 30) = ( 0.4000000 -0.4505483 0.4506762), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0222222 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0222222 k( 5) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0222222 k( 6) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0222222 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0222222 k( 8) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0222222 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0111111 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0222222 k( 11) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0222222 k( 12) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0444444 k( 13) = ( 0.2000000 0.1666667 -0.0000000), wk = 0.0444444 k( 14) = ( 0.2000000 0.1666667 0.3333333), wk = 0.0444444 k( 15) = ( 0.2000000 0.1666667 -0.3333333), wk = 0.0444444 k( 16) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0444444 k( 17) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0444444 k( 18) = ( 0.2000000 0.3333333 -0.3333333), wk = 0.0444444 k( 19) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0222222 k( 20) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0444444 k( 21) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0222222 k( 22) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0444444 k( 23) = ( 0.4000000 0.1666667 -0.0000000), wk = 0.0444444 k( 24) = ( 0.4000000 0.1666667 0.3333333), wk = 0.0444444 k( 25) = ( 0.4000000 0.1666667 -0.3333333), wk = 0.0444444 k( 26) = ( 0.4000000 0.3333333 -0.0000000), wk = 0.0444444 k( 27) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0444444 k( 28) = ( 0.4000000 0.3333333 -0.3333333), wk = 0.0444444 k( 29) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0222222 k( 30) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0444444 Dense grid: 142697 G-vectors FFT dimensions: ( 54, 60, 120) Smooth grid: 63075 G-vectors FFT dimensions: ( 40, 45, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 224, 110) NL pseudopotentials 0.52 Mb ( 112, 304) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 1984) G-vector shells 0.01 Mb ( 1938) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.50 Mb ( 224, 440) Each subspace H/S matrix 0.08 Mb ( 73, 73) Each matrix 1.02 Mb ( 304, 2, 110) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 91.99765, renormalised to 92.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 43.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 19.4 secs total energy = -464.89936610 Ry Harris-Foulkes estimate = -468.12352318 Ry estimated scf accuracy < 4.25129813 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-03, avg # of iterations = 4.0 total cpu time spent up to now is 39.6 secs total energy = -466.02668276 Ry Harris-Foulkes estimate = -469.42562399 Ry estimated scf accuracy < 7.70594458 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-03, avg # of iterations = 3.6 total cpu time spent up to now is 53.0 secs total energy = -466.76328514 Ry Harris-Foulkes estimate = -467.48677873 Ry estimated scf accuracy < 2.51763978 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-03, avg # of iterations = 3.8 total cpu time spent up to now is 67.1 secs total energy = -467.35393752 Ry Harris-Foulkes estimate = -467.52746775 Ry estimated scf accuracy < 1.61628914 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 1.6 negative rho (up, down): 5.482E-04 0.000E+00 total cpu time spent up to now is 78.3 secs total energy = -467.39343292 Ry Harris-Foulkes estimate = -467.44232917 Ry estimated scf accuracy < 0.31277455 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-04, avg # of iterations = 3.7 negative rho (up, down): 7.988E-03 0.000E+00 total cpu time spent up to now is 96.7 secs total energy = -467.54245800 Ry Harris-Foulkes estimate = -467.56969994 Ry estimated scf accuracy < 0.29976070 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 1.0 negative rho (up, down): 3.245E-02 0.000E+00 total cpu time spent up to now is 107.2 secs total energy = -467.54551299 Ry Harris-Foulkes estimate = -467.55391520 Ry estimated scf accuracy < 0.08152351 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.86E-05, avg # of iterations = 2.0 negative rho (up, down): 4.541E-02 0.000E+00 total cpu time spent up to now is 119.5 secs total energy = -467.56028494 Ry Harris-Foulkes estimate = -467.55660315 Ry estimated scf accuracy < 0.01584907 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-05, avg # of iterations = 5.4 negative rho (up, down): 2.240E-03 0.000E+00 total cpu time spent up to now is 135.0 secs total energy = -467.52139544 Ry Harris-Foulkes estimate = -467.56199422 Ry estimated scf accuracy < 0.01553501 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-05, avg # of iterations = 5.8 negative rho (up, down): 9.704E-04 0.000E+00 total cpu time spent up to now is 156.4 secs total energy = -467.54058811 Ry Harris-Foulkes estimate = -467.54217569 Ry estimated scf accuracy < 0.01995871 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-05, avg # of iterations = 2.0 negative rho (up, down): 6.586E-03 0.000E+00 total cpu time spent up to now is 168.7 secs total energy = -467.54345288 Ry Harris-Foulkes estimate = -467.54207384 Ry estimated scf accuracy < 0.00610333 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-06, avg # of iterations = 2.0 negative rho (up, down): 8.698E-05 0.000E+00 total cpu time spent up to now is 183.7 secs total energy = -467.53803554 Ry Harris-Foulkes estimate = -467.54650983 Ry estimated scf accuracy < 0.00389068 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-06, avg # of iterations = 2.7 total cpu time spent up to now is 199.6 secs total energy = -467.53726999 Ry Harris-Foulkes estimate = -467.54140717 Ry estimated scf accuracy < 0.00291817 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-06, avg # of iterations = 2.0 total cpu time spent up to now is 214.7 secs total energy = -467.53977305 Ry Harris-Foulkes estimate = -467.53956511 Ry estimated scf accuracy < 0.00050738 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-07, avg # of iterations = 3.0 total cpu time spent up to now is 230.1 secs total energy = -467.53956686 Ry Harris-Foulkes estimate = -467.53991857 Ry estimated scf accuracy < 0.00025779 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-07, avg # of iterations = 2.1 total cpu time spent up to now is 245.4 secs total energy = -467.53929587 Ry Harris-Foulkes estimate = -467.53970072 Ry estimated scf accuracy < 0.00021883 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-07, avg # of iterations = 2.0 total cpu time spent up to now is 260.0 secs total energy = -467.53911041 Ry Harris-Foulkes estimate = -467.53948653 Ry estimated scf accuracy < 0.00017953 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-07, avg # of iterations = 2.0 total cpu time spent up to now is 274.8 secs total energy = -467.53932989 Ry Harris-Foulkes estimate = -467.53930506 Ry estimated scf accuracy < 0.00000988 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 2.4 total cpu time spent up to now is 290.1 secs total energy = -467.53934646 Ry Harris-Foulkes estimate = -467.53934743 Ry estimated scf accuracy < 0.00001741 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 2.0 total cpu time spent up to now is 304.4 secs total energy = -467.53934747 Ry Harris-Foulkes estimate = -467.53935073 Ry estimated scf accuracy < 0.00001757 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 2.0 total cpu time spent up to now is 318.8 secs total energy = -467.53934612 Ry Harris-Foulkes estimate = -467.53935155 Ry estimated scf accuracy < 0.00001895 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 2.0 total cpu time spent up to now is 332.0 secs total energy = -467.53934286 Ry Harris-Foulkes estimate = -467.53934764 Ry estimated scf accuracy < 0.00001953 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 2.0 total cpu time spent up to now is 344.2 secs total energy = -467.53935037 Ry Harris-Foulkes estimate = -467.53934429 Ry estimated scf accuracy < 0.00001944 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 2.0 total cpu time spent up to now is 358.5 secs total energy = -467.53935452 Ry Harris-Foulkes estimate = -467.53935462 Ry estimated scf accuracy < 0.00002141 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 1.0 total cpu time spent up to now is 369.0 secs total energy = -467.53935284 Ry Harris-Foulkes estimate = -467.53935453 Ry estimated scf accuracy < 0.00002157 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 1.1 total cpu time spent up to now is 379.6 secs total energy = -467.53936133 Ry Harris-Foulkes estimate = -467.53935312 Ry estimated scf accuracy < 0.00001957 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 2.0 total cpu time spent up to now is 393.2 secs total energy = -467.53931754 Ry Harris-Foulkes estimate = -467.53936387 Ry estimated scf accuracy < 0.00002156 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 3.0 total cpu time spent up to now is 409.4 secs total energy = -467.53927717 Ry Harris-Foulkes estimate = -467.53938379 Ry estimated scf accuracy < 0.00003617 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 2.9 total cpu time spent up to now is 425.5 secs total energy = -467.53931870 Ry Harris-Foulkes estimate = -467.53932786 Ry estimated scf accuracy < 0.00001532 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 2.1 total cpu time spent up to now is 440.9 secs total energy = -467.53930077 Ry Harris-Foulkes estimate = -467.53934143 Ry estimated scf accuracy < 0.00002185 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 2.0 total cpu time spent up to now is 455.7 secs total energy = -467.53926389 Ry Harris-Foulkes estimate = -467.53931501 Ry estimated scf accuracy < 0.00000868 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.43E-09, avg # of iterations = 2.6 total cpu time spent up to now is 471.7 secs total energy = -467.53929892 Ry Harris-Foulkes estimate = -467.53929734 Ry estimated scf accuracy < 0.00000043 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-10, avg # of iterations = 3.2 total cpu time spent up to now is 490.2 secs total energy = -467.53929778 Ry Harris-Foulkes estimate = -467.53930109 Ry estimated scf accuracy < 0.00002679 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-10, avg # of iterations = 3.0 total cpu time spent up to now is 509.1 secs total energy = -467.53929979 Ry Harris-Foulkes estimate = -467.53929979 Ry estimated scf accuracy < 0.00000006 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-11, avg # of iterations = 2.0 total cpu time spent up to now is 523.7 secs total energy = -467.53929984 Ry Harris-Foulkes estimate = -467.53929982 Ry estimated scf accuracy < 0.00000004 Ry iteration # 36 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-11, avg # of iterations = 2.0 total cpu time spent up to now is 536.4 secs total energy = -467.53929968 Ry Harris-Foulkes estimate = -467.53929985 Ry estimated scf accuracy < 0.00000007 Ry iteration # 37 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-11, avg # of iterations = 2.0 total cpu time spent up to now is 551.5 secs total energy = -467.53929973 Ry Harris-Foulkes estimate = -467.53929975 Ry estimated scf accuracy < 0.00000001 Ry iteration # 38 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-11, avg # of iterations = 2.4 total cpu time spent up to now is 567.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7879 PWs) bands (ev): -15.6833 -15.6833 -14.9913 -14.9913 -14.5043 -14.5043 -13.5912 -13.5912 -13.5259 -13.5259 -13.4302 -13.4302 -13.0910 -13.0910 -12.9102 -12.9102 -12.8013 -12.8013 -12.7253 -12.7253 -12.4436 -12.4436 -12.4148 -12.4148 -5.9405 -5.9405 -4.1434 -4.1434 -4.0133 -4.0133 -1.8699 -1.8699 -1.3365 -1.3365 -1.2926 -1.2926 -1.0369 -1.0369 -0.9812 -0.9812 -0.6362 -0.6362 -0.3387 -0.3387 0.0217 0.0217 0.1493 0.1493 0.4938 0.4938 1.0661 1.0661 1.2154 1.2154 1.4792 1.4792 1.6226 1.6226 1.6751 1.6751 1.8876 1.8876 2.1530 2.1530 2.1747 2.1747 2.2394 2.2394 2.3609 2.3609 2.5326 2.5326 2.6722 2.6722 2.7897 2.7897 2.7958 2.7958 2.8937 2.8937 2.9507 2.9507 2.9646 2.9646 3.1332 3.1332 3.2705 3.2705 3.4000 3.4000 3.4282 3.4282 3.4928 3.4928 3.6751 3.6751 6.0870 6.0870 7.9652 7.9652 8.2402 8.2402 9.4635 9.4635 10.6810 10.6810 11.4682 11.4682 11.8315 11.8315 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 0.6189 0.6189 0.1700 0.1700 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 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 0.1828 ( 7894 PWs) bands (ev): -15.5768 -15.5768 -15.2810 -15.2810 -14.1518 -14.1518 -13.7287 -13.7287 -13.5220 -13.5220 -13.4011 -13.4011 -13.1474 -13.1474 -13.0491 -13.0491 -12.7174 -12.7174 -12.7008 -12.7008 -12.4267 -12.4267 -12.4147 -12.4147 -5.6792 -5.6792 -4.9932 -4.9932 -3.1241 -3.1241 -2.2868 -2.2868 -1.4703 -1.4703 -1.4477 -1.4477 -0.9009 -0.9009 -0.8373 -0.8373 -0.6797 -0.6797 -0.4720 -0.4720 0.4250 0.4250 0.5060 0.5060 0.7252 0.7252 0.9293 0.9293 1.2154 1.2154 1.2377 1.2377 1.3894 1.3894 1.5258 1.5258 1.8857 1.8857 2.1757 2.1757 2.1866 2.1866 2.2793 2.2793 2.5345 2.5345 2.5457 2.5457 2.6881 2.6881 2.7510 2.7510 2.8499 2.8499 2.8730 2.8730 2.9478 2.9478 3.0429 3.0429 3.0710 3.0710 3.1163 3.1163 3.3344 3.3344 3.4141 3.4141 3.4392 3.4392 3.5269 3.5269 6.5485 6.5485 7.3684 7.3684 8.7339 8.7339 9.2557 9.2557 10.9266 10.9266 11.4018 11.4018 11.9075 11.9075 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 0.9951 0.9951 0.3658 0.3658 0.0836 0.0836 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 k = 0.0000 0.1502-0.0893 ( 7884 PWs) bands (ev): -15.6059 -15.6059 -14.9896 -14.9896 -14.5127 -14.5127 -13.5941 -13.5941 -13.5524 -13.5524 -13.4004 -13.4004 -13.2651 -13.2651 -12.9227 -12.9227 -12.8599 -12.8599 -12.6758 -12.6758 -12.4295 -12.4295 -12.3723 -12.3723 -5.7834 -5.7834 -4.3986 -4.3986 -3.6987 -3.6987 -1.9898 -1.9898 -1.4218 -1.4218 -1.3625 -1.3625 -0.9898 -0.9898 -0.9224 -0.9224 -0.4714 -0.4714 -0.3333 -0.3333 0.1004 0.1004 0.2336 0.2336 0.5111 0.5111 0.8203 0.8203 1.2779 1.2779 1.4010 1.4010 1.5527 1.5527 1.6877 1.6877 1.9064 1.9064 2.1306 2.1306 2.1761 2.1761 2.2246 2.2246 2.4351 2.4351 2.4996 2.4996 2.5241 2.5241 2.6402 2.6402 2.8164 2.8164 2.8262 2.8262 3.0166 3.0166 3.1299 3.1299 3.1462 3.1462 3.2375 3.2375 3.3881 3.3881 3.4423 3.4423 3.4711 3.4711 3.6257 3.6257 6.5016 6.5016 7.7988 7.7988 8.4155 8.4155 9.3555 9.3555 10.9372 10.9372 11.4610 11.4610 11.7185 11.7185 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 0.7961 0.7961 0.0679 0.0679 0.0087 0.0087 0.0000 0.0000 0.0000 0.0000 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 0.1502 0.0935 ( 7883 PWs) bands (ev): -15.5757 -15.5757 -15.1156 -15.1156 -14.2930 -14.2930 -13.7528 -13.7528 -13.6386 -13.6386 -13.3753 -13.3753 -13.1467 -13.1467 -13.0215 -13.0215 -12.7556 -12.7556 -12.6904 -12.6904 -12.4420 -12.4420 -12.3737 -12.3737 -5.7026 -5.7026 -4.6869 -4.6869 -3.3805 -3.3805 -2.1416 -2.1416 -1.4788 -1.4788 -1.3687 -1.3687 -0.9696 -0.9696 -0.8372 -0.8372 -0.4452 -0.4452 -0.3288 -0.3288 0.1951 0.1951 0.2614 0.2614 0.4138 0.4138 0.7141 0.7141 1.3157 1.3157 1.4952 1.4952 1.5173 1.5173 1.6393 1.6393 1.8734 1.8734 2.0569 2.0569 2.1673 2.1673 2.3050 2.3050 2.4449 2.4449 2.4715 2.4715 2.5026 2.5026 2.7892 2.7892 2.8031 2.8031 2.8848 2.8848 2.9570 2.9570 3.0647 3.0647 3.0981 3.0981 3.2910 3.2910 3.3909 3.3909 3.4258 3.4258 3.4694 3.4694 3.6412 3.6412 6.5118 6.5118 7.7268 7.7268 8.5022 8.5022 9.3666 9.3666 10.8544 10.8544 11.3730 11.3730 11.8571 11.8571 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 0.9998 0.9998 0.7606 0.7606 0.1960 0.1960 0.0098 0.0098 0.0000 0.0000 0.0000 0.0000 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 0.1502-0.2721 ( 7891 PWs) bands (ev): -15.4358 -15.4358 -15.3437 -15.3437 -14.1282 -14.1282 -13.8054 -13.8054 -13.5722 -13.5722 -13.3904 -13.3904 -13.1911 -13.1911 -13.0878 -13.0878 -12.7490 -12.7490 -12.6777 -12.6777 -12.4051 -12.4051 -12.3983 -12.3983 -5.4003 -5.4003 -5.1792 -5.1792 -2.8356 -2.8356 -2.5281 -2.5281 -1.5312 -1.5312 -1.4770 -1.4770 -0.9593 -0.9593 -0.8028 -0.8028 -0.5289 -0.5289 -0.4150 -0.4150 0.4486 0.4486 0.5744 0.5744 0.7607 0.7607 0.8697 0.8697 1.0584 1.0584 1.1188 1.1188 1.5212 1.5212 1.5744 1.5744 1.8532 1.8532 2.0900 2.0900 2.2571 2.2571 2.2690 2.2690 2.3570 2.3570 2.4380 2.4380 2.5791 2.5791 2.7166 2.7166 2.8657 2.8657 2.9288 2.9288 2.9529 2.9529 3.0629 3.0629 3.1567 3.1567 3.2496 3.2496 3.2920 3.2920 3.4051 3.4051 3.4433 3.4433 3.4909 3.4909 7.0969 7.0969 7.1325 7.1325 8.9606 8.9606 8.9907 8.9907 11.1514 11.1514 11.3845 11.3845 11.9328 11.9328 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 0.9998 0.9998 0.5287 0.5287 0.0631 0.0631 0.0020 0.0020 0.0000 0.0000 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 0.3004-0.1786 ( 7880 PWs) bands (ev): -15.4185 -15.4185 -14.9363 -14.9363 -14.6161 -14.6161 -13.7224 -13.7224 -13.6249 -13.6249 -13.4310 -13.4310 -13.2885 -13.2885 -13.0542 -13.0542 -12.7854 -12.7854 -12.6309 -12.6309 -12.4136 -12.4136 -12.3916 -12.3916 -5.4596 -5.4596 -4.6306 -4.6306 -3.3026 -3.3026 -2.1567 -2.1567 -1.5058 -1.5058 -1.4587 -1.4587 -0.9884 -0.9884 -0.9454 -0.9454 -0.2604 -0.2604 -0.1680 -0.1680 0.2208 0.2208 0.2573 0.2573 0.4673 0.4673 0.9118 0.9118 1.0459 1.0459 1.1355 1.1355 1.5360 1.5360 1.6536 1.6536 1.8442 1.8442 1.9781 1.9781 2.1285 2.1285 2.1434 2.1434 2.3208 2.3208 2.3954 2.3954 2.6417 2.6417 2.6707 2.6707 2.8634 2.8634 3.0029 3.0029 3.0518 3.0518 3.1665 3.1665 3.2193 3.2193 3.2933 3.2933 3.3540 3.3540 3.3708 3.3708 3.4472 3.4472 3.5450 3.5450 7.2030 7.2030 7.7032 7.7032 8.5955 8.5955 9.0883 9.0883 11.1876 11.1876 11.5838 11.5838 11.8009 11.8009 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 0.9998 0.9998 0.9795 0.9795 0.9331 0.9331 0.0483 0.0483 0.0000 0.0000 0.0000 0.0000 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 0.3004 0.0042 ( 7881 PWs) bands (ev): -15.4328 -15.4328 -14.9851 -14.9851 -14.4415 -14.4415 -13.8830 -13.8830 -13.6287 -13.6287 -13.3934 -13.3934 -13.3135 -13.3135 -13.0709 -13.0709 -12.7599 -12.7599 -12.6167 -12.6167 -12.4416 -12.4416 -12.3444 -12.3444 -5.4562 -5.4562 -4.6155 -4.6155 -3.3285 -3.3285 -2.2838 -2.2838 -1.4979 -1.4979 -1.3603 -1.3603 -0.8395 -0.8395 -0.6506 -0.6506 -0.3658 -0.3658 -0.1201 -0.1201 0.0127 0.0127 0.1575 0.1575 0.2288 0.2288 0.5753 0.5753 1.2811 1.2811 1.3127 1.3127 1.4300 1.4300 1.7421 1.7421 1.8153 1.8153 1.9576 1.9576 2.2207 2.2207 2.2768 2.2768 2.2885 2.2885 2.4329 2.4329 2.4350 2.4350 2.7130 2.7130 2.8983 2.8983 2.9566 2.9566 2.9791 2.9791 3.1885 3.1885 3.2215 3.2215 3.3011 3.3011 3.4046 3.4046 3.4755 3.4755 3.5002 3.5002 3.6328 3.6328 7.0036 7.0036 7.7831 7.7831 8.5472 8.5472 9.2282 9.2282 11.0797 11.0797 11.3189 11.3189 11.7228 11.7229 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 0.9996 0.9996 0.5380 0.5380 0.0063 0.0063 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 k = 0.0000 0.3004-0.3614 ( 7855 PWs) bands (ev): -15.2659 -15.2659 -15.2512 -15.2512 -14.2452 -14.2452 -13.9755 -13.9755 -13.7213 -13.7213 -13.3106 -13.3106 -13.1967 -13.1967 -13.1711 -13.1711 -12.6752 -12.6752 -12.6749 -12.6749 -12.4564 -12.4564 -12.3698 -12.3698 -5.1283 -5.1283 -5.1252 -5.1252 -2.7116 -2.7116 -2.6510 -2.6510 -1.5404 -1.5404 -1.4595 -1.4595 -1.0210 -1.0210 -0.7382 -0.7382 -0.3224 -0.3224 -0.1862 -0.1862 0.1972 0.1972 0.3472 0.3472 0.5527 0.5527 0.6720 0.6720 1.0274 1.0274 1.4060 1.4060 1.4890 1.4890 1.5467 1.5467 1.8682 1.8682 1.9164 1.9164 2.0633 2.0633 2.2241 2.2241 2.3128 2.3128 2.3483 2.3483 2.5957 2.5957 2.8481 2.8481 2.9002 2.9002 2.9780 2.9780 3.0036 3.0036 3.1412 3.1412 3.1951 3.1951 3.2940 3.2940 3.3558 3.3558 3.3688 3.3688 3.4873 3.4873 3.5328 3.5328 7.2678 7.2678 7.5653 7.5653 8.7870 8.7870 8.9998 8.9998 11.1382 11.1382 11.4276 11.4276 11.8817 11.8818 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 0.9997 0.9997 0.9767 0.9767 0.9417 0.9417 0.0026 0.0026 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 k = 0.0000-0.4505 0.2679 ( 7864 PWs) bands (ev): -15.2972 -15.2972 -14.7968 -14.7968 -14.7937 -14.7937 -13.8804 -13.8804 -13.6997 -13.6997 -13.3352 -13.3352 -13.2521 -13.2521 -13.1311 -13.1311 -12.6940 -12.6940 -12.6170 -12.6170 -12.4694 -12.4694 -12.4117 -12.4117 -5.2908 -5.2908 -4.7201 -4.7201 -3.0972 -3.0972 -2.2202 -2.2202 -1.5099 -1.5099 -1.4996 -1.4996 -1.0787 -1.0787 -0.9766 -0.9766 -0.1159 -0.1159 -0.0041 -0.0041 0.0131 0.0131 0.3193 0.3193 0.6543 0.6543 0.7436 0.7436 0.9309 0.9309 1.2011 1.2011 1.3322 1.3322 1.6383 1.6383 1.9410 1.9410 1.9521 1.9521 2.0004 2.0004 2.1141 2.1141 2.2351 2.2351 2.3701 2.3701 2.6869 2.6869 2.8545 2.8545 2.9398 2.9398 3.0031 3.0031 3.0420 3.0420 3.1762 3.1762 3.2255 3.2255 3.2773 3.2773 3.3501 3.3501 3.3720 3.3720 3.4339 3.4339 3.5002 3.5002 7.5468 7.5468 7.7150 7.7150 8.6553 8.6553 8.9094 8.9094 11.1643 11.1643 11.5215 11.5215 12.1146 12.1147 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 0.9999 0.9999 0.9845 0.9845 0.9275 0.9275 0.1185 0.1185 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 k = 0.0000-0.4505 0.4507 ( 7892 PWs) bands (ev): -15.2486 -15.2486 -15.0867 -15.0867 -14.4036 -14.4036 -14.0229 -14.0229 -13.6459 -13.6459 -13.4473 -13.4473 -13.2285 -13.2285 -13.1718 -13.1718 -12.6789 -12.6789 -12.6397 -12.6397 -12.4144 -12.4144 -12.3887 -12.3887 -5.1617 -5.1617 -4.8769 -4.8769 -2.9506 -2.9506 -2.5378 -2.5378 -1.4685 -1.4685 -1.4466 -1.4466 -0.8552 -0.8552 -0.6726 -0.6726 -0.2097 -0.2097 -0.0844 -0.0844 -0.0138 -0.0138 0.1025 0.1025 0.3996 0.3996 0.5911 0.5911 1.0858 1.0858 1.3634 1.3634 1.4220 1.4220 1.4590 1.4590 1.7660 1.7660 1.8500 1.8500 2.1342 2.1342 2.3608 2.3608 2.3644 2.3644 2.4458 2.4458 2.4998 2.4998 2.7124 2.7124 2.9220 2.9220 3.0277 3.0277 3.1190 3.1190 3.1289 3.1289 3.2115 3.2115 3.2799 3.2799 3.4110 3.4110 3.4590 3.4590 3.5345 3.5345 3.5392 3.5392 7.4924 7.4924 7.5637 7.5637 8.8129 8.8129 8.9291 8.9291 11.1816 11.1816 11.3227 11.3227 11.9247 11.9247 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 0.9999 0.9999 0.4198 0.4198 0.0208 0.0208 0.0001 0.0001 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 k = 0.2000-0.0000-0.0000 ( 7867 PWs) bands (ev): -15.5877 -15.5877 -14.9989 -14.9989 -14.3933 -14.3933 -13.6030 -13.6030 -13.5044 -13.5044 -13.4948 -13.4948 -13.1196 -13.1196 -12.9706 -12.9706 -12.9411 -12.9411 -12.7389 -12.7389 -12.4450 -12.4450 -12.4290 -12.4290 -5.7504 -5.7504 -4.2126 -4.2126 -3.9230 -3.9230 -2.1978 -2.1978 -1.3135 -1.3135 -1.1532 -1.1532 -1.0906 -1.0906 -0.9455 -0.9455 -0.7280 -0.7280 -0.5740 -0.5740 0.2371 0.2371 0.3014 0.3014 0.4531 0.4531 1.0325 1.0325 1.2058 1.2058 1.3349 1.3349 1.7219 1.7219 1.7645 1.7645 1.8817 1.8817 2.0665 2.0665 2.2004 2.2004 2.2538 2.2538 2.3733 2.3733 2.5473 2.5473 2.7731 2.7731 2.7942 2.7942 2.8892 2.8892 2.9047 2.9047 3.0440 3.0440 3.1259 3.1259 3.1398 3.1398 3.1625 3.1625 3.2985 3.2985 3.3293 3.3293 3.4185 3.4185 3.6606 3.6606 6.5194 6.5194 8.0971 8.0971 8.1143 8.1143 9.1900 9.1900 10.6841 10.6841 11.4461 11.4461 11.8908 11.8908 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 0.9996 0.9996 0.9966 0.9966 0.2945 0.2945 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1828 ( 7884 PWs) bands (ev): -15.4901 -15.4901 -15.2270 -15.2270 -14.1169 -14.1169 -13.7432 -13.7432 -13.5185 -13.5185 -13.4538 -13.4538 -13.1669 -13.1669 -13.0771 -13.0771 -12.8213 -12.8213 -12.7436 -12.7436 -12.4399 -12.4399 -12.4300 -12.4300 -5.5255 -5.5255 -4.9198 -4.9198 -3.1820 -3.1820 -2.4939 -2.4939 -1.4319 -1.4319 -1.3279 -1.3279 -1.0274 -1.0274 -0.8690 -0.8690 -0.6488 -0.6488 -0.4775 -0.4775 0.3509 0.3509 0.4725 0.4725 0.6237 0.6237 0.8943 0.8943 1.0188 1.0188 1.2749 1.2749 1.6489 1.6489 1.7445 1.7445 1.9421 1.9421 2.1352 2.1352 2.2340 2.2340 2.3261 2.3261 2.4607 2.4607 2.5603 2.5603 2.6646 2.6646 2.7934 2.7934 2.8524 2.8524 2.8671 2.8671 2.9380 2.9380 3.0650 3.0650 3.2017 3.2017 3.2070 3.2070 3.2332 3.2332 3.3108 3.3108 3.3872 3.3872 3.5531 3.5531 6.8599 6.8599 7.5053 7.5053 8.6650 8.6650 9.0748 9.0748 10.8900 10.8900 11.2636 11.2636 11.9955 11.9955 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 0.9991 0.9991 0.8069 0.8069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1502-0.0893 ( 7858 PWs) bands (ev): -15.5124 -15.5124 -14.9803 -14.9803 -14.4153 -14.4153 -13.5857 -13.5857 -13.5659 -13.5659 -13.4518 -13.4518 -13.2753 -13.2753 -13.0494 -13.0494 -12.9204 -12.9204 -12.6978 -12.6978 -12.4414 -12.4414 -12.3999 -12.3999 -5.6017 -5.6017 -4.3228 -4.3228 -3.7653 -3.7653 -2.3263 -2.3263 -1.4482 -1.4482 -1.1644 -1.1644 -1.0006 -1.0006 -0.8915 -0.8915 -0.6554 -0.6554 -0.4034 -0.4034 0.1810 0.1810 0.3881 0.3881 0.5343 0.5343 0.7601 0.7601 1.2007 1.2007 1.4245 1.4245 1.6250 1.6250 1.7810 1.7810 1.9100 1.9100 2.0803 2.0803 2.1606 2.1606 2.3073 2.3073 2.3625 2.3625 2.5137 2.5137 2.6259 2.6259 2.6972 2.6972 2.8247 2.8247 2.9453 2.9453 3.0145 3.0145 3.0735 3.0735 3.2216 3.2216 3.2465 3.2465 3.2957 3.2957 3.3370 3.3370 3.4579 3.4579 3.6038 3.6038 6.8091 6.8091 7.8997 7.8997 8.3133 8.3133 9.1275 9.1275 10.9066 10.9066 11.3060 11.3060 11.8863 11.8863 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 0.9997 0.9997 0.9941 0.9941 0.0226 0.0226 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1502 0.0935 ( 7866 PWs) bands (ev): -15.4838 -15.4838 -15.0782 -15.0782 -14.2362 -14.2362 -13.7655 -13.7655 -13.5917 -13.5917 -13.4447 -13.4447 -13.1815 -13.1815 -13.0861 -13.0861 -12.8444 -12.8444 -12.7380 -12.7380 -12.4456 -12.4456 -12.4005 -12.4005 -5.5282 -5.5282 -4.5958 -4.5958 -3.4758 -3.4758 -2.4058 -2.4058 -1.4793 -1.4793 -1.2467 -1.2467 -0.9709 -0.9709 -0.8532 -0.8532 -0.5713 -0.5713 -0.4333 -0.4333 0.1782 0.1782 0.3807 0.3807 0.4747 0.4747 0.7955 0.7955 1.2342 1.2342 1.4385 1.4385 1.5824 1.5824 1.7282 1.7282 1.9931 1.9931 2.1181 2.1181 2.1791 2.1791 2.2631 2.2631 2.3787 2.3787 2.5010 2.5010 2.5363 2.5363 2.7536 2.7536 2.8464 2.8464 2.9181 2.9181 3.0673 3.0673 3.0965 3.0965 3.1509 3.1509 3.2240 3.2240 3.3295 3.3295 3.3409 3.3409 3.4124 3.4124 3.6296 3.6296 6.8322 6.8322 7.7808 7.7808 8.4325 8.4325 9.1215 9.1215 10.8492 10.8492 11.4213 11.4213 11.8096 11.8096 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 0.9966 0.9966 0.9921 0.9921 0.3963 0.3963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1502-0.2721 ( 7873 PWs) bands (ev): -15.3579 -15.3579 -15.2728 -15.2728 -14.0983 -14.0983 -13.8075 -13.8075 -13.5694 -13.5694 -13.4344 -13.4344 -13.2395 -13.2395 -13.1168 -13.1168 -12.8352 -12.8352 -12.7253 -12.7253 -12.4244 -12.4244 -12.4150 -12.4150 -5.2838 -5.2838 -5.0419 -5.0419 -2.9741 -2.9741 -2.7338 -2.7338 -1.5571 -1.5571 -1.2400 -1.2400 -1.0193 -1.0193 -0.7725 -0.7725 -0.6230 -0.6230 -0.3992 -0.3992 0.2856 0.2856 0.5261 0.5261 0.6847 0.6847 0.8875 0.8875 1.0439 1.0439 1.2228 1.2228 1.6459 1.6459 1.7913 1.7913 1.8824 1.8824 1.9713 1.9713 2.1644 2.1644 2.3069 2.3069 2.4492 2.4492 2.5204 2.5204 2.6613 2.6613 2.7348 2.7348 2.8405 2.8405 2.9160 2.9160 2.9485 2.9485 3.0489 3.0489 3.1489 3.1489 3.2433 3.2433 3.2832 3.2832 3.3870 3.3870 3.4106 3.4106 3.4864 3.4864 7.2551 7.2551 7.3414 7.3414 8.7881 8.7881 8.9279 8.9279 11.0250 11.0250 11.2996 11.2996 11.9410 11.9410 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 0.9999 0.9999 0.8094 0.8094 0.4281 0.4281 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3004-0.1786 ( 7880 PWs) bands (ev): -15.3302 -15.3302 -14.9012 -14.9012 -14.5317 -14.5317 -13.7067 -13.7067 -13.6035 -13.6035 -13.4793 -13.4793 -13.3388 -13.3388 -13.1870 -13.1870 -12.8362 -12.8362 -12.6665 -12.6665 -12.4390 -12.4390 -12.4098 -12.4098 -5.2980 -5.2980 -4.4551 -4.4551 -3.5086 -3.5086 -2.5683 -2.5683 -1.5227 -1.5227 -1.1802 -1.1802 -0.9518 -0.9518 -0.8385 -0.8385 -0.4207 -0.4207 -0.2665 -0.2665 0.1669 0.1669 0.3819 0.3819 0.5731 0.5731 0.8797 0.8797 1.0741 1.0741 1.3667 1.3667 1.4934 1.4934 1.6288 1.6288 1.7914 1.7914 1.9334 1.9334 2.1649 2.1649 2.2021 2.2021 2.3453 2.3453 2.5463 2.5463 2.6917 2.6917 2.7302 2.7302 2.8473 2.8473 2.9631 2.9631 3.0125 3.0125 3.1378 3.1378 3.1894 3.1894 3.2559 3.2559 3.2936 3.2936 3.3585 3.3585 3.4590 3.4590 3.5201 3.5201 7.3268 7.3268 7.8140 7.8140 8.4424 8.4424 8.9517 8.9517 11.0500 11.0500 11.4248 11.4248 11.9030 11.9030 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 0.9998 0.9998 0.9717 0.9717 0.0209 0.0209 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 k = 0.2000 0.3004 0.0042 ( 7878 PWs) bands (ev): -15.3409 -15.3409 -14.9395 -14.9395 -14.3852 -14.3852 -13.8806 -13.8806 -13.5894 -13.5894 -13.4126 -13.4126 -13.3679 -13.3679 -13.1815 -13.1815 -12.8199 -12.8199 -12.6687 -12.6687 -12.4591 -12.4591 -12.3866 -12.3866 -5.2733 -5.2733 -4.4412 -4.4412 -3.5372 -3.5372 -2.5786 -2.5786 -1.4901 -1.4901 -1.2912 -1.2912 -0.8750 -0.8750 -0.6881 -0.6881 -0.5186 -0.5186 -0.0857 -0.0857 0.0720 0.0720 0.2180 0.2180 0.3869 0.3869 0.6464 0.6464 1.2831 1.2831 1.3867 1.3867 1.5058 1.5058 1.7347 1.7347 1.8767 1.8767 1.9425 1.9425 2.2467 2.2467 2.2592 2.2592 2.3224 2.3224 2.4603 2.4603 2.5618 2.5618 2.7229 2.7229 2.8315 2.8315 3.0038 3.0038 3.0270 3.0270 3.1253 3.1253 3.2135 3.2135 3.2559 3.2559 3.3420 3.3420 3.3781 3.3781 3.4929 3.4929 3.6018 3.6018 7.1815 7.1815 7.8279 7.8279 8.4124 8.4124 8.9950 8.9950 11.0815 11.0815 11.3268 11.3268 11.7800 11.7800 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 0.9914 0.9914 0.8904 0.8904 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3004-0.3614 ( 7873 PWs) bands (ev): -15.1922 -15.1922 -15.1707 -15.1707 -14.2106 -14.2106 -13.9639 -13.9639 -13.6785 -13.6785 -13.3677 -13.3677 -13.2763 -13.2763 -13.2358 -13.2358 -12.7553 -12.7553 -12.7231 -12.7231 -12.4579 -12.4579 -12.3985 -12.3985 -5.0790 -5.0790 -4.8556 -4.8556 -3.0139 -3.0139 -2.8766 -2.8766 -1.5364 -1.5364 -1.2916 -1.2916 -0.9240 -0.9240 -0.6844 -0.6844 -0.4780 -0.4780 -0.2549 -0.2549 0.1138 0.1138 0.4384 0.4384 0.5891 0.5891 0.8223 0.8223 1.1007 1.1007 1.3004 1.3004 1.4763 1.4763 1.6995 1.6995 1.9087 1.9087 1.9431 1.9431 2.0153 2.0153 2.2688 2.2688 2.3942 2.3942 2.5118 2.5118 2.5786 2.5786 2.7709 2.7709 2.8326 2.8326 2.9979 2.9979 3.0259 3.0259 3.1253 3.1253 3.2083 3.2083 3.2391 3.2391 3.2983 3.2983 3.3678 3.3678 3.4105 3.4105 3.5534 3.5534 7.4256 7.4256 7.6106 7.6106 8.6583 8.6583 8.8565 8.8565 11.0283 11.0283 11.5132 11.5132 11.7367 11.7367 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 0.9997 0.9997 0.9456 0.9456 0.4303 0.4303 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4505 0.2679 ( 7872 PWs) bands (ev): -15.2128 -15.2128 -14.7822 -14.7822 -14.6810 -14.6810 -13.8625 -13.8625 -13.6582 -13.6582 -13.3767 -13.3767 -13.3326 -13.3326 -13.2697 -13.2697 -12.7595 -12.7595 -12.6638 -12.6638 -12.4625 -12.4625 -12.4342 -12.4342 -5.1479 -5.1479 -4.4924 -4.4924 -3.3887 -3.3887 -2.6835 -2.6835 -1.4600 -1.4600 -1.2649 -1.2649 -0.9580 -0.9580 -0.8509 -0.8509 -0.2419 -0.2419 -0.1464 -0.1464 0.1072 0.1072 0.3305 0.3305 0.6740 0.6740 0.7940 0.7940 1.0236 1.0236 1.3389 1.3389 1.3764 1.3764 1.5927 1.5927 1.7794 1.7794 1.8562 1.8562 2.1953 2.1953 2.2607 2.2607 2.2763 2.2763 2.5427 2.5427 2.6024 2.6024 2.7671 2.7671 2.9330 2.9330 2.9861 2.9861 3.0733 3.0733 3.1362 3.1362 3.1977 3.1977 3.2399 3.2399 3.3132 3.3132 3.3388 3.3388 3.4035 3.4035 3.5170 3.5170 7.5828 7.5828 7.8152 7.8152 8.4858 8.4858 8.8206 8.8206 10.9979 10.9979 11.5421 11.5421 11.8147 11.8147 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 0.9990 0.9990 0.9932 0.9932 0.5569 0.5569 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4505 0.4507 ( 7879 PWs) bands (ev): -15.1649 -15.1649 -15.0098 -15.0098 -14.3678 -14.3678 -14.0155 -14.0155 -13.6071 -13.6071 -13.4437 -13.4437 -13.3163 -13.3163 -13.2771 -13.2771 -12.7393 -12.7393 -12.6886 -12.6886 -12.4525 -12.4525 -12.4156 -12.4156 -5.0004 -5.0004 -4.6768 -4.6768 -3.2032 -3.2032 -2.8567 -2.8567 -1.4508 -1.4508 -1.3600 -1.3600 -0.8563 -0.8563 -0.6313 -0.6313 -0.3600 -0.3600 -0.1480 -0.1480 0.1366 0.1366 0.2984 0.2984 0.3805 0.3805 0.5631 0.5631 1.2915 1.2915 1.3809 1.3809 1.4650 1.4650 1.6011 1.6011 1.6518 1.6518 1.9005 1.9005 2.1810 2.1810 2.3318 2.3318 2.3762 2.3762 2.4977 2.4977 2.5999 2.5999 2.7386 2.7386 2.9319 2.9319 2.9842 2.9842 3.0613 3.0613 3.1181 3.1181 3.1956 3.1956 3.2493 3.2493 3.2963 3.2963 3.3910 3.3910 3.5043 3.5043 3.5523 3.5523 7.5446 7.5446 7.6425 7.6425 8.6270 8.6270 8.7770 8.7770 11.1113 11.1113 11.3589 11.3589 11.9111 11.9112 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 0.9997 0.9997 0.7599 0.7599 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 k = 0.4000-0.0000-0.0000 ( 7876 PWs) bands (ev): -15.3459 -15.3459 -15.0999 -15.0999 -14.0965 -14.0965 -13.7569 -13.7569 -13.5596 -13.5596 -13.5148 -13.5148 -13.1744 -13.1744 -13.1611 -13.1611 -12.9468 -12.9468 -12.8446 -12.8446 -12.4543 -12.4543 -12.4512 -12.4512 -5.2708 -5.2708 -4.6942 -4.6942 -3.3931 -3.3931 -2.7743 -2.7743 -1.3268 -1.3268 -1.2628 -1.2628 -0.9688 -0.9688 -0.9217 -0.9217 -0.8050 -0.8050 -0.7224 -0.7224 0.3235 0.3235 0.4999 0.4999 0.6664 0.6664 0.8086 0.8086 1.0930 1.0930 1.1406 1.1406 1.6835 1.6835 1.7542 1.7542 1.9647 1.9647 2.1237 2.1237 2.2145 2.2145 2.4142 2.4142 2.5866 2.5866 2.7149 2.7149 2.7418 2.7418 2.8636 2.8636 2.8931 2.8931 2.9601 2.9601 2.9742 2.9742 3.0654 3.0654 3.1153 3.1153 3.1535 3.1535 3.2912 3.2912 3.3614 3.3614 3.4437 3.4437 3.5531 3.5531 7.2431 7.2431 7.7880 7.7880 8.3887 8.3887 8.7360 8.7360 10.7936 10.7936 11.0555 11.0555 12.3448 12.3448 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 0.9998 0.9998 0.9653 0.9653 0.0617 0.0617 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1828 ( 7873 PWs) bands (ev): -15.2896 -15.2896 -15.1668 -15.1668 -14.0515 -14.0515 -13.8923 -13.8923 -13.5120 -13.5120 -13.4739 -13.4739 -13.1543 -13.1543 -13.0727 -13.0727 -12.9848 -12.9848 -12.8864 -12.8864 -12.4622 -12.4622 -12.4569 -12.4569 -5.1798 -5.1798 -4.9115 -4.9115 -3.1524 -3.1524 -2.8673 -2.8673 -1.3813 -1.3813 -1.2908 -1.2908 -1.0729 -1.0729 -0.9109 -0.9109 -0.5930 -0.5930 -0.5213 -0.5213 0.1667 0.1667 0.3093 0.3093 0.5700 0.5700 0.7463 0.7463 1.1230 1.1230 1.2953 1.2953 1.8710 1.8710 1.9373 1.9373 2.0651 2.0651 2.1921 2.1921 2.2255 2.2255 2.3410 2.3410 2.3903 2.3903 2.6235 2.6235 2.7135 2.7135 2.7684 2.7684 2.9012 2.9012 2.9316 2.9316 2.9670 2.9670 3.0180 3.0180 3.0968 3.0968 3.1769 3.1769 3.3334 3.3334 3.3444 3.3444 3.4206 3.4206 3.4841 3.4841 7.4069 7.4069 7.6689 7.6689 8.5752 8.5752 8.7433 8.7433 10.8731 10.8731 11.0013 11.0013 12.1001 12.1001 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 0.9954 0.9954 0.9898 0.9898 0.2631 0.2631 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1502-0.0893 ( 7868 PWs) bands (ev): -15.2781 -15.2781 -15.0506 -15.0506 -14.1365 -14.1365 -13.7758 -13.7758 -13.5724 -13.5724 -13.5332 -13.5332 -13.2688 -13.2688 -13.2063 -13.2063 -12.9337 -12.9337 -12.8122 -12.8122 -12.4612 -12.4612 -12.4480 -12.4480 -5.1409 -5.1409 -4.5994 -4.5994 -3.4652 -3.4652 -2.8935 -2.8935 -1.4110 -1.4110 -1.2597 -1.2597 -0.9560 -0.9560 -0.8563 -0.8563 -0.7229 -0.7229 -0.4884 -0.4884 0.2046 0.2046 0.4465 0.4465 0.6934 0.6934 0.9127 0.9127 1.0722 1.0722 1.1752 1.1752 1.7467 1.7467 1.7936 1.7936 1.9537 1.9537 2.0573 2.0573 2.2424 2.2424 2.3865 2.3865 2.4977 2.4977 2.6257 2.6257 2.7568 2.7568 2.7832 2.7832 2.8810 2.8810 2.9512 2.9512 2.9850 2.9850 3.0370 3.0370 3.0799 3.0799 3.1456 3.1456 3.2602 3.2602 3.3993 3.3993 3.4363 3.4363 3.5404 3.5404 7.3812 7.3812 7.8435 7.8435 8.3460 8.3460 8.7117 8.7117 10.9000 10.9000 11.0418 11.0418 12.1967 12.1967 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 0.6324 0.6324 0.1014 0.1014 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 k = 0.4000 0.1502 0.0935 ( 7858 PWs) bands (ev): -15.2598 -15.2598 -15.0765 -15.0765 -14.0928 -14.0928 -13.8886 -13.8886 -13.5148 -13.5148 -13.4902 -13.4902 -13.2490 -13.2490 -13.2000 -13.2000 -12.9436 -12.9436 -12.8679 -12.8679 -12.4534 -12.4534 -12.4415 -12.4415 -5.0994 -5.0994 -4.6668 -4.6668 -3.3921 -3.3921 -2.9213 -2.9213 -1.3988 -1.3988 -1.2278 -1.2278 -1.0820 -1.0820 -0.9319 -0.9319 -0.6028 -0.6028 -0.5127 -0.5127 0.2285 0.2285 0.4770 0.4770 0.6535 0.6535 0.8288 0.8288 1.0888 1.0888 1.3470 1.3470 1.7128 1.7128 1.8143 1.8143 1.9435 1.9435 2.0281 2.0281 2.2910 2.2910 2.4224 2.4224 2.5188 2.5188 2.5708 2.5708 2.6703 2.6703 2.7450 2.7450 2.8411 2.8411 2.9480 2.9480 2.9926 2.9926 3.0605 3.0605 3.1185 3.1185 3.1906 3.1906 3.2925 3.2925 3.3724 3.3724 3.4255 3.4255 3.5248 3.5248 7.4038 7.4038 7.7733 7.7733 8.4083 8.4083 8.6913 8.6913 10.9006 10.9006 11.1396 11.1396 12.1513 12.1513 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 0.9998 0.9998 0.9252 0.9252 0.1999 0.1999 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 k = 0.4000 0.1502-0.2721 ( 7873 PWs) bands (ev): -15.1934 -15.1934 -15.1499 -15.1499 -14.0581 -14.0581 -13.9356 -13.9356 -13.5465 -13.5465 -13.4828 -13.4828 -13.2380 -13.2380 -13.1458 -13.1458 -12.9558 -12.9558 -12.8668 -12.8668 -12.4540 -12.4540 -12.4468 -12.4468 -5.0134 -5.0134 -4.8712 -4.8712 -3.1706 -3.1706 -3.0486 -3.0486 -1.4343 -1.4343 -1.1865 -1.1865 -0.9777 -0.9777 -0.9058 -0.9058 -0.5325 -0.5325 -0.4363 -0.4363 0.1128 0.1128 0.2629 0.2629 0.6399 0.6399 0.7473 0.7473 1.2387 1.2387 1.4030 1.4030 1.7459 1.7459 1.8671 1.8671 2.0230 2.0230 2.1650 2.1650 2.2670 2.2670 2.3041 2.3041 2.4473 2.4473 2.4810 2.4810 2.6335 2.6335 2.8047 2.8047 2.8389 2.8389 2.9171 2.9171 2.9397 2.9397 3.0250 3.0250 3.1157 3.1157 3.1936 3.1936 3.2839 3.2839 3.3699 3.3699 3.4343 3.4343 3.4641 3.4641 7.5801 7.5801 7.6599 7.6599 8.5684 8.5684 8.6905 8.6905 10.9271 10.9271 11.0762 11.0762 12.0537 12.0537 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 0.9999 0.9999 0.9370 0.9370 0.1157 0.1157 0.0144 0.0144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3004-0.1786 ( 7904 PWs) bands (ev): -15.1137 -15.1137 -14.9224 -14.9224 -14.2612 -14.2612 -13.8757 -13.8757 -13.6041 -13.6041 -13.5665 -13.5665 -13.3632 -13.3632 -13.3164 -13.3164 -12.8801 -12.8801 -12.7860 -12.7860 -12.4713 -12.4713 -12.4544 -12.4544 -4.8613 -4.8613 -4.3513 -4.3513 -3.6728 -3.6728 -3.1709 -3.1709 -1.3751 -1.3751 -1.1381 -1.1381 -1.0089 -1.0089 -0.8573 -0.8573 -0.3911 -0.3911 -0.2391 -0.2391 0.1028 0.1028 0.3587 0.3587 0.7753 0.7753 0.9691 0.9691 1.0459 1.0459 1.3193 1.3193 1.5787 1.5787 1.5978 1.5978 1.9014 1.9014 2.1492 2.1492 2.2299 2.2299 2.3387 2.3387 2.4856 2.4856 2.5404 2.5404 2.7275 2.7275 2.7681 2.7681 2.8454 2.8454 2.8791 2.8791 2.9842 2.9842 3.0611 3.0611 3.0798 3.0798 3.1306 3.1306 3.2494 3.2494 3.3498 3.3498 3.4231 3.4231 3.4919 3.4919 7.6323 7.6323 7.9730 7.9730 8.2463 8.2463 8.6153 8.6153 10.9764 10.9764 11.1800 11.1800 12.0552 12.0552 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 0.9849 0.9849 0.2298 0.2298 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 k = 0.4000 0.3004 0.0042 ( 7885 PWs) bands (ev): -15.1157 -15.1157 -14.9287 -14.9287 -14.2190 -14.2190 -13.9828 -13.9828 -13.5282 -13.5282 -13.4812 -13.4812 -13.3879 -13.3879 -13.3400 -13.3400 -12.8892 -12.8892 -12.8060 -12.8060 -12.4842 -12.4842 -12.4602 -12.4602 -4.8020 -4.8020 -4.2852 -4.2852 -3.7270 -3.7270 -3.1737 -3.1737 -1.4027 -1.4027 -1.2318 -1.2318 -1.1326 -1.1326 -0.9867 -0.9867 -0.3726 -0.3726 -0.1718 -0.1718 0.3664 0.3664 0.5141 0.5141 0.5749 0.5749 0.9067 0.9067 0.9983 0.9983 1.3605 1.3605 1.5894 1.5894 1.7429 1.7429 1.8319 1.8319 1.9359 1.9359 2.3046 2.3046 2.4427 2.4427 2.5293 2.5293 2.5898 2.5898 2.6462 2.6462 2.7314 2.7314 2.8607 2.8607 2.9519 2.9519 2.9837 2.9837 3.0349 3.0349 3.0977 3.0977 3.1608 3.1608 3.2311 3.2311 3.3715 3.3715 3.4378 3.4378 3.5235 3.5235 7.5702 7.5702 7.8902 7.8902 8.2483 8.2483 8.5596 8.5596 11.0547 11.0547 11.2092 11.2092 11.9927 11.9927 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 0.9296 0.9296 0.0917 0.0917 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 k = 0.4000 0.3004-0.3614 ( 7885 PWs) bands (ev): -15.0376 -15.0376 -15.0205 -15.0205 -14.1518 -14.1518 -14.0376 -14.0376 -13.5799 -13.5799 -13.4805 -13.4805 -13.3649 -13.3649 -13.3114 -13.3114 -12.8751 -12.8751 -12.8466 -12.8466 -12.4634 -12.4634 -12.4471 -12.4471 -4.7516 -4.7516 -4.5405 -4.5405 -3.4625 -3.4625 -3.2892 -3.2892 -1.3727 -1.3727 -1.1493 -1.1493 -1.0059 -1.0059 -0.9130 -0.9130 -0.3989 -0.3989 -0.2046 -0.2046 0.0863 0.0863 0.4307 0.4307 0.6755 0.6755 0.8809 0.8809 1.1778 1.1778 1.3834 1.3834 1.5683 1.5683 1.6067 1.6067 2.0245 2.0245 2.0596 2.0596 2.2431 2.2431 2.3795 2.3795 2.3880 2.3880 2.5241 2.5241 2.7048 2.7048 2.7485 2.7485 2.8110 2.8110 2.8702 2.8702 2.9912 2.9912 3.0664 3.0664 3.1121 3.1121 3.1892 3.1892 3.2765 3.2765 3.3222 3.3222 3.3973 3.3973 3.4901 3.4901 7.7345 7.7345 7.7635 7.7635 8.4179 8.4179 8.5456 8.5456 10.9995 10.9995 11.2758 11.2758 11.9195 11.9195 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 0.9999 0.9999 0.9980 0.9980 0.6643 0.6643 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4505 0.2679 ( 7896 PWs) bands (ev): -15.0070 -15.0070 -14.8242 -14.8242 -14.3664 -14.3664 -13.9846 -13.9846 -13.5924 -13.5924 -13.5571 -13.5571 -13.4066 -13.4066 -13.3809 -13.3809 -12.8441 -12.8441 -12.7822 -12.7822 -12.4692 -12.4692 -12.4673 -12.4673 -4.7112 -4.7112 -4.0523 -4.0523 -3.9521 -3.9521 -3.3246 -3.3246 -1.2452 -1.2452 -1.1743 -1.1743 -1.0035 -1.0035 -0.7952 -0.7952 -0.2958 -0.2958 -0.0559 -0.0559 0.1090 0.1090 0.4234 0.4234 0.5157 0.5157 0.7721 0.7721 1.2795 1.2795 1.3252 1.3252 1.4210 1.4210 1.6439 1.6439 2.0209 2.0209 2.1465 2.1465 2.1672 2.1672 2.2746 2.2746 2.3179 2.3179 2.6218 2.6218 2.7227 2.7227 2.7339 2.7339 2.8552 2.8552 2.8934 2.8934 3.0144 3.0144 3.0730 3.0730 3.0797 3.0797 3.2007 3.2007 3.2207 3.2207 3.2827 3.2827 3.3861 3.3861 3.4620 3.4620 7.7584 7.7584 8.1088 8.1088 8.1320 8.1320 8.5346 8.5346 10.9658 10.9658 11.3036 11.3036 11.8513 11.8513 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 0.9999 0.9999 0.8190 0.8190 0.0168 0.0168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4505 0.4507 ( 7886 PWs) bands (ev): -14.9731 -14.9731 -14.8855 -14.8855 -14.2813 -14.2813 -14.1033 -14.1033 -13.5366 -13.5366 -13.4899 -13.4899 -13.4066 -13.4066 -13.3971 -13.3971 -12.8391 -12.8391 -12.8036 -12.8036 -12.4979 -12.4979 -12.4770 -12.4770 -4.5566 -4.5566 -4.2524 -4.2524 -3.7208 -3.7208 -3.4341 -3.4341 -1.3440 -1.3440 -1.2530 -1.2530 -1.0895 -1.0895 -0.9779 -0.9779 -0.0660 -0.0660 0.0296 0.0296 0.1776 0.1776 0.3327 0.3327 0.5759 0.5759 0.8758 0.8758 1.0961 1.0961 1.3947 1.3947 1.4995 1.4995 1.6407 1.6407 1.7676 1.7676 1.9997 1.9997 2.2880 2.2880 2.4549 2.4549 2.4692 2.4692 2.6222 2.6222 2.6853 2.6853 2.7704 2.7704 2.8628 2.8628 2.9107 2.9107 2.9498 2.9498 3.0452 3.0452 3.0953 3.0953 3.1378 3.1378 3.2491 3.2491 3.2979 3.2979 3.4570 3.4570 3.4728 3.4728 7.7432 7.7432 7.8611 7.8611 8.2992 8.2992 8.4443 8.4443 11.0751 11.0751 11.2731 11.2731 11.9419 11.9422 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 0.9997 0.9997 0.0241 0.0241 0.0077 0.0077 0.0000 0.0000 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 3.4066 ev ! total energy = -467.53929979 Ry Harris-Foulkes estimate = -467.53929976 Ry estimated scf accuracy < 7.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -139.72924302 Ry hartree contribution = 123.99541143 Ry xc contribution = -138.08083742 Ry ewald contribution = -313.72333690 Ry smearing contrib. (-TS) = -0.00129388 Ry convergence has been achieved in 38 iterations Writing output data file SbO3.save init_run : 4.74s CPU 4.94s WALL ( 1 calls) electrons : 554.42s CPU 560.28s WALL ( 1 calls) Called by init_run: wfcinit : 4.44s CPU 4.57s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 482.76s CPU 487.66s WALL ( 38 calls) sum_band : 68.23s CPU 69.14s WALL ( 38 calls) v_of_rho : 0.28s CPU 0.27s WALL ( 39 calls) v_h : 0.02s CPU 0.02s WALL ( 39 calls) v_xc : 0.25s CPU 0.25s WALL ( 39 calls) newd : 2.84s CPU 2.84s WALL ( 39 calls) mix_rho : 0.20s CPU 0.21s WALL ( 38 calls) Called by c_bands: init_us_2 : 0.78s CPU 0.77s WALL ( 2310 calls) cegterg : 474.41s CPU 478.84s WALL ( 1140 calls) Called by sum_band: sum_band:bec : 7.16s CPU 7.18s WALL ( 1140 calls) addusdens : 1.54s CPU 1.54s WALL ( 38 calls) Called by *egterg: h_psi : 309.48s CPU 313.67s WALL ( 4033 calls) s_psi : 23.95s CPU 23.99s WALL ( 4033 calls) g_psi : 0.25s CPU 0.30s WALL ( 2863 calls) cdiaghg : 103.86s CPU 103.99s WALL ( 4003 calls) cegterg:over : 17.54s CPU 17.67s WALL ( 2863 calls) cegterg:upda : 9.03s CPU 9.14s WALL ( 2863 calls) cegterg:last : 3.92s CPU 3.99s WALL ( 1140 calls) cdiaghg:chol : 4.10s CPU 4.23s WALL ( 4003 calls) cdiaghg:inve : 3.04s CPU 2.99s WALL ( 4003 calls) cdiaghg:para : 7.36s CPU 7.07s WALL ( 8006 calls) Called by h_psi: h_psi:vloc : 267.86s CPU 271.97s WALL ( 4033 calls) h_psi:vnl : 41.06s CPU 41.16s WALL ( 4033 calls) add_vuspsi : 19.50s CPU 19.56s WALL ( 4033 calls) General routines calbec : 29.38s CPU 29.50s WALL ( 5173 calls) fft : 0.67s CPU 0.68s WALL ( 1193 calls) ffts : 0.11s CPU 0.11s WALL ( 308 calls) fftw : 306.86s CPU 311.42s WALL ( 1610348 calls) interpolate : 0.28s CPU 0.28s WALL ( 308 calls) Parallel routines fft_scatter : 209.91s CPU 213.75s WALL ( 1611849 calls) PWSCF : 9m27.60s CPU 9m36.83s WALL This run was terminated on: 8:43: 2 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=