Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 23: 3:16 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 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 43 26 7 2723 1283 191 Max 44 27 8 2730 1309 198 Sum 3149 1909 545 196365 93173 14031 bravais-lattice index = 14 lattice parameter (alat) = 9.7623 a.u. unit-cell volume = 2726.6086 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 263.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.762324 celldm(2)= 1.578204 celldm(3)= 1.856949 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 1.578204 0.000000 ) a(3) = ( 0.000000 0.000000 1.856949 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.633632 -0.000000 ) b(3) = ( 0.000000 0.000000 0.538518 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 Ge 4.00 72.64000 Ge( 1.00) Sr 10.00 87.62000 Sr( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.7891018 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9284746 ) 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 ) ( -0.7891018 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9284746 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7891018 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9284746 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.7891018 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9284746 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.1795059), wk = 0.0277778 k( 3) = ( 0.0000000 0.1584079 -0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.1584079 0.1795059), wk = 0.0555556 k( 5) = ( 0.0000000 -0.3168159 0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 -0.3168159 0.1795059), wk = 0.0277778 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.1666667 -0.0000000 0.1795059), wk = 0.0555556 k( 9) = ( 0.1666667 0.1584079 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1584079 0.1795059), wk = 0.1111111 k( 11) = ( 0.1666667 -0.3168159 0.0000000), wk = 0.0277778 k( 12) = ( 0.1666667 -0.3168159 0.1795059), wk = 0.0555556 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0277778 k( 14) = ( 0.3333333 -0.0000000 0.1795059), wk = 0.0555556 k( 15) = ( 0.3333333 0.1584079 -0.0000000), wk = 0.0555556 k( 16) = ( 0.3333333 0.1584079 0.1795059), wk = 0.1111111 k( 17) = ( 0.3333333 -0.3168159 -0.0000000), wk = 0.0277778 k( 18) = ( 0.3333333 -0.3168159 0.1795059), wk = 0.0555556 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 20) = ( -0.5000000 0.0000000 0.1795059), wk = 0.0277778 k( 21) = ( -0.5000000 0.1584079 0.0000000), wk = 0.0277778 k( 22) = ( -0.5000000 0.1584079 0.1795059), wk = 0.0555556 k( 23) = ( -0.5000000 -0.3168159 0.0000000), wk = 0.0138889 k( 24) = ( -0.5000000 -0.3168159 0.1795059), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 7) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.2500000 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2500000 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 12) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 13) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0277778 k( 14) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0555556 k( 15) = ( 0.3333333 0.2500000 0.0000000), wk = 0.0555556 k( 16) = ( 0.3333333 0.2500000 0.3333333), wk = 0.1111111 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0138889 k( 20) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0277778 k( 21) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0277778 k( 22) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0555556 k( 23) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0138889 k( 24) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0277778 Dense grid: 196365 G-vectors FFT dimensions: ( 54, 80, 96) Smooth grid: 93173 G-vectors FFT dimensions: ( 40, 64, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.60 Mb ( 340, 116) NL pseudopotentials 0.85 Mb ( 170, 328) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 2730) G-vector shells 0.01 Mb ( 1387) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.41 Mb ( 340, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.16 Mb ( 328, 2, 116) Arrays for rho mixing 1.05 Mb ( 8640, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 95.93640, renormalised to 96.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 7.3 secs per-process dynamical memory: 48.8 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.21E-04, avg # of iterations = 5.5 total cpu time spent up to now is 37.9 secs total energy = -609.05975978 Ry Harris-Foulkes estimate = -609.41677046 Ry estimated scf accuracy < 0.60560777 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.31E-04, avg # of iterations = 5.7 total cpu time spent up to now is 54.6 secs total energy = -609.17129206 Ry Harris-Foulkes estimate = -609.41798642 Ry estimated scf accuracy < 0.49161104 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-04, avg # of iterations = 3.4 total cpu time spent up to now is 67.3 secs total energy = -609.27953939 Ry Harris-Foulkes estimate = -609.28105337 Ry estimated scf accuracy < 0.00762723 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.95E-06, avg # of iterations = 9.8 total cpu time spent up to now is 90.0 secs total energy = -609.28166295 Ry Harris-Foulkes estimate = -609.28335573 Ry estimated scf accuracy < 0.00409159 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-06, avg # of iterations = 2.2 total cpu time spent up to now is 101.7 secs total energy = -609.28231978 Ry Harris-Foulkes estimate = -609.28239151 Ry estimated scf accuracy < 0.00015068 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 3.5 total cpu time spent up to now is 116.2 secs total energy = -609.28235924 Ry Harris-Foulkes estimate = -609.28236374 Ry estimated scf accuracy < 0.00000941 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.80E-09, avg # of iterations = 3.0 total cpu time spent up to now is 130.4 secs total energy = -609.28236190 Ry Harris-Foulkes estimate = -609.28236235 Ry estimated scf accuracy < 0.00000121 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-09, avg # of iterations = 2.3 total cpu time spent up to now is 142.7 secs total energy = -609.28236216 Ry Harris-Foulkes estimate = -609.28236219 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.61E-11, avg # of iterations = 2.3 total cpu time spent up to now is 156.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11597 PWs) bands (ev): -28.9962 -28.9962 -28.9903 -28.9903 -28.9899 -28.9899 -28.9853 -28.9853 -28.5281 -28.5281 -28.5266 -28.5266 -28.5102 -28.5102 -28.5099 -28.5099 -11.8280 -11.8280 -11.8079 -11.8079 -11.8013 -11.8013 -11.7956 -11.7956 -11.4252 -11.4252 -11.4092 -11.4092 -11.3620 -11.3620 -11.3161 -11.3161 -10.7305 -10.7305 -10.6858 -10.6858 -10.6856 -10.6856 -10.6686 -10.6686 -10.6645 -10.6645 -10.6526 -10.6526 -10.6251 -10.6251 -10.6213 -10.6213 -10.3149 -10.3149 -10.2858 -10.2858 -10.2299 -10.2299 -10.2223 -10.2223 -10.2208 -10.2208 -10.2005 -10.2005 -10.1614 -10.1614 -10.1481 -10.1481 -0.7380 -0.7380 -0.1514 -0.1514 -0.1353 -0.1353 -0.1243 -0.1243 4.5360 4.5360 4.5867 4.5867 5.1858 5.1858 5.5827 5.5827 5.7571 5.7571 6.0327 6.0327 6.0974 6.0974 6.1911 6.1911 6.2131 6.2131 6.2597 6.2597 6.6986 6.6986 6.7252 6.7252 7.0837 7.0837 7.1967 7.1967 7.8779 7.8779 8.0845 8.0845 8.0867 8.0867 8.1815 8.1815 8.5743 8.5744 8.6208 8.6208 8.9643 8.9820 8.9820 9.1214 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1795 ( 11666 PWs) bands (ev): -28.9952 -28.9952 -28.9928 -28.9928 -28.9877 -28.9877 -28.9860 -28.9860 -28.5277 -28.5277 -28.5270 -28.5270 -28.5101 -28.5101 -28.5099 -28.5099 -11.8259 -11.8259 -11.8176 -11.8176 -11.7954 -11.7954 -11.7942 -11.7942 -11.4220 -11.4220 -11.4141 -11.4141 -11.3492 -11.3492 -11.3265 -11.3265 -10.7258 -10.7258 -10.7084 -10.7084 -10.6800 -10.6800 -10.6793 -10.6793 -10.6461 -10.6461 -10.6431 -10.6431 -10.6274 -10.6274 -10.6226 -10.6226 -10.3075 -10.3075 -10.2924 -10.2924 -10.2309 -10.2309 -10.2277 -10.2277 -10.2115 -10.2115 -10.2004 -10.2004 -10.1618 -10.1618 -10.1541 -10.1541 -0.6209 -0.6209 -0.3571 -0.3571 -0.1051 -0.1051 -0.0798 -0.0798 4.7526 4.7526 4.8018 4.8018 5.1922 5.1922 5.2811 5.2811 5.4249 5.4249 5.6522 5.6522 6.0318 6.0318 6.1277 6.1277 6.3481 6.3481 6.4385 6.4385 6.6199 6.6199 6.6522 6.6522 7.4092 7.4092 7.8584 7.8584 7.9226 7.9226 8.2025 8.2025 8.3081 8.3081 8.3441 8.3441 8.4086 8.4086 8.4365 8.4365 8.6575 8.6575 8.7767 8.7767 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1584-0.0000 ( 11659 PWs) bands (ev): -28.9954 -28.9954 -28.9911 -28.9911 -28.9892 -28.9892 -28.9860 -28.9860 -28.5281 -28.5281 -28.5271 -28.5271 -28.5099 -28.5099 -28.5097 -28.5097 -11.8250 -11.8250 -11.8111 -11.8111 -11.8001 -11.8001 -11.7960 -11.7960 -11.4211 -11.4211 -11.4078 -11.4078 -11.3595 -11.3595 -11.3250 -11.3250 -10.7234 -10.7234 -10.6916 -10.6916 -10.6859 -10.6859 -10.6682 -10.6682 -10.6593 -10.6593 -10.6513 -10.6513 -10.6295 -10.6295 -10.6242 -10.6242 -10.3078 -10.3078 -10.2901 -10.2901 -10.2330 -10.2330 -10.2258 -10.2258 -10.2155 -10.2155 -10.2023 -10.2023 -10.1614 -10.1614 -10.1493 -10.1493 -0.6498 -0.6498 -0.2190 -0.2190 -0.1368 -0.1368 -0.1266 -0.1266 4.4891 4.4891 4.6767 4.6767 4.7972 4.7972 5.7108 5.7108 5.8731 5.8731 5.9117 5.9117 6.0398 6.0398 6.1397 6.1397 6.2074 6.2074 6.2519 6.2519 6.3114 6.3114 6.6653 6.6653 7.3110 7.3110 7.7905 7.7905 7.8951 7.8951 8.2529 8.2529 8.3115 8.3115 8.4279 8.4279 8.4931 8.4931 8.5512 8.5512 8.8967 8.8967 8.9616 8.9617 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1584 0.1795 ( 11634 PWs) bands (ev): -28.9945 -28.9945 -28.9925 -28.9925 -28.9880 -28.9880 -28.9866 -28.9866 -28.5278 -28.5278 -28.5273 -28.5273 -28.5099 -28.5099 -28.5098 -28.5098 -11.8239 -11.8239 -11.8180 -11.8180 -11.7958 -11.7958 -11.7947 -11.7947 -11.4172 -11.4172 -11.4101 -11.4101 -11.3516 -11.3516 -11.3340 -11.3340 -10.7220 -10.7220 -10.7097 -10.7097 -10.6798 -10.6798 -10.6742 -10.6742 -10.6480 -10.6480 -10.6415 -10.6415 -10.6306 -10.6306 -10.6256 -10.6256 -10.3034 -10.3034 -10.2941 -10.2941 -10.2324 -10.2324 -10.2255 -10.2255 -10.2139 -10.2139 -10.2081 -10.2081 -10.1586 -10.1586 -10.1520 -10.1520 -0.5442 -0.5442 -0.3120 -0.3120 -0.1751 -0.1751 -0.1116 -0.1116 4.6756 4.6756 4.7424 4.7424 4.7906 4.7906 5.1599 5.1599 5.7506 5.7506 5.8874 5.8874 6.0631 6.0631 6.1678 6.1678 6.3219 6.3219 6.3986 6.3986 6.4655 6.4655 6.5595 6.5595 7.5229 7.5229 7.9341 7.9341 8.0071 8.0071 8.2599 8.2599 8.3264 8.3264 8.4348 8.4348 8.4852 8.4852 8.4931 8.4931 8.8130 8.8130 8.9553 8.9554 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3168 0.0000 ( 11672 PWs) bands (ev): -28.9932 -28.9932 -28.9932 -28.9932 -28.9876 -28.9876 -28.9876 -28.9876 -28.5278 -28.5278 -28.5278 -28.5278 -28.5096 -28.5096 -28.5096 -28.5096 -11.8180 -11.8180 -11.8180 -11.8180 -11.7978 -11.7978 -11.7978 -11.7978 -11.4122 -11.4122 -11.4122 -11.4122 -11.3450 -11.3450 -11.3450 -11.3450 -10.7068 -10.7068 -10.7068 -10.7068 -10.6794 -10.6794 -10.6794 -10.6794 -10.6470 -10.6470 -10.6470 -10.6470 -10.6332 -10.6332 -10.6332 -10.6332 -10.2968 -10.2968 -10.2968 -10.2968 -10.2305 -10.2305 -10.2305 -10.2305 -10.2114 -10.2114 -10.2114 -10.2114 -10.1545 -10.1545 -10.1545 -10.1545 -0.4347 -0.4347 -0.4347 -0.4347 -0.1231 -0.1231 -0.1231 -0.1231 4.5009 4.5009 4.5009 4.5009 5.0642 5.0642 5.0642 5.0642 5.9532 5.9532 5.9532 5.9532 6.0848 6.0848 6.0848 6.0848 6.2048 6.2048 6.2048 6.2048 6.4983 6.4983 6.4983 6.4983 7.6896 7.6896 7.6896 7.6896 8.1845 8.1845 8.1845 8.1845 8.5777 8.5777 8.5777 8.5777 8.6211 8.6211 8.6211 8.6211 8.7953 8.7953 8.7953 8.7954 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3168 0.1795 ( 11612 PWs) bands (ev): -28.9930 -28.9930 -28.9930 -28.9930 -28.9878 -28.9878 -28.9878 -28.9878 -28.5278 -28.5278 -28.5278 -28.5278 -28.5096 -28.5096 -28.5096 -28.5096 -11.8202 -11.8202 -11.8202 -11.8202 -11.7958 -11.7958 -11.7958 -11.7958 -11.4088 -11.4088 -11.4088 -11.4088 -11.3482 -11.3482 -11.3482 -11.3482 -10.7140 -10.7140 -10.7140 -10.7140 -10.6762 -10.6762 -10.6762 -10.6762 -10.6423 -10.6423 -10.6423 -10.6423 -10.6324 -10.6324 -10.6324 -10.6324 -10.2976 -10.2976 -10.2976 -10.2976 -10.2268 -10.2268 -10.2268 -10.2268 -10.2177 -10.2177 -10.2177 -10.2177 -10.1530 -10.1530 -10.1530 -10.1530 -0.3617 -0.3617 -0.3617 -0.3617 -0.1998 -0.1998 -0.1998 -0.1998 4.5904 4.5904 4.5904 4.5904 4.8666 4.8666 4.8666 4.8666 5.9639 5.9639 5.9639 5.9639 6.1442 6.1442 6.1442 6.1442 6.3614 6.3614 6.3614 6.3614 6.4305 6.4305 6.4305 6.4305 7.7910 7.7910 7.7910 7.7910 8.2331 8.2331 8.2331 8.2331 8.5400 8.5400 8.5400 8.5400 8.6049 8.6049 8.6049 8.6049 8.7660 8.7660 8.7660 8.7660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000-0.0000 ( 11645 PWs) bands (ev): -28.9955 -28.9955 -28.9900 -28.9900 -28.9898 -28.9898 -28.9855 -28.9855 -28.5268 -28.5268 -28.5257 -28.5257 -28.5113 -28.5113 -28.5112 -28.5112 -11.8276 -11.8276 -11.8065 -11.8065 -11.8043 -11.8043 -11.7964 -11.7964 -11.4222 -11.4222 -11.4135 -11.4135 -11.3716 -11.3716 -11.3275 -11.3275 -10.7286 -10.7286 -10.6921 -10.6921 -10.6804 -10.6804 -10.6690 -10.6690 -10.6614 -10.6614 -10.6594 -10.6594 -10.6266 -10.6266 -10.6196 -10.6196 -10.3091 -10.3091 -10.2857 -10.2857 -10.2385 -10.2385 -10.2301 -10.2301 -10.2113 -10.2113 -10.1908 -10.1908 -10.1631 -10.1631 -10.1590 -10.1590 -0.6366 -0.6366 -0.1345 -0.1345 -0.1163 -0.1163 -0.1076 -0.1076 4.6891 4.6891 4.7048 4.7048 5.2256 5.2256 5.5239 5.5239 5.6647 5.6647 5.8656 5.8656 5.9094 5.9094 5.9794 5.9794 6.1781 6.1781 6.2026 6.2026 6.2132 6.2132 6.6235 6.6235 7.7428 7.7428 7.7926 7.7926 7.9515 7.9515 7.9676 7.9676 8.0900 8.0900 8.1528 8.1528 8.3746 8.3746 8.5783 8.5783 8.9836 8.9836 9.0062 9.0062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000 0.1795 ( 11651 PWs) bands (ev): -28.9946 -28.9946 -28.9924 -28.9924 -28.9878 -28.9878 -28.9862 -28.9862 -28.5265 -28.5265 -28.5260 -28.5260 -28.5112 -28.5112 -28.5112 -28.5112 -11.8252 -11.8252 -11.8171 -11.8171 -11.7983 -11.7983 -11.7942 -11.7942 -11.4222 -11.4222 -11.4152 -11.4152 -11.3595 -11.3595 -11.3374 -11.3374 -10.7288 -10.7288 -10.7044 -10.7044 -10.6812 -10.6812 -10.6747 -10.6747 -10.6526 -10.6526 -10.6440 -10.6440 -10.6263 -10.6263 -10.6236 -10.6236 -10.3057 -10.3057 -10.2886 -10.2886 -10.2387 -10.2387 -10.2317 -10.2317 -10.2093 -10.2093 -10.1912 -10.1912 -10.1699 -10.1699 -10.1551 -10.1551 -0.5334 -0.5334 -0.3046 -0.3046 -0.0946 -0.0946 -0.0704 -0.0704 4.7905 4.7905 4.9138 4.9138 5.1657 5.1657 5.3554 5.3554 5.3720 5.3720 5.7139 5.7139 5.9497 5.9497 5.9989 5.9989 6.1437 6.1437 6.1930 6.1930 6.4393 6.4393 6.5980 6.5980 7.7864 7.7864 7.9231 7.9231 7.9787 7.9787 8.0437 8.0437 8.0832 8.0832 8.2916 8.2916 8.4665 8.4665 8.4989 8.4989 8.6515 8.6515 9.0812 9.0812 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1584-0.0000 ( 11653 PWs) bands (ev): -28.9947 -28.9947 -28.9907 -28.9907 -28.9893 -28.9893 -28.9862 -28.9862 -28.5268 -28.5268 -28.5260 -28.5260 -28.5111 -28.5111 -28.5110 -28.5110 -11.8249 -11.8249 -11.8095 -11.8095 -11.8027 -11.8027 -11.7971 -11.7971 -11.4197 -11.4197 -11.4117 -11.4117 -11.3691 -11.3691 -11.3358 -11.3358 -10.7221 -10.7221 -10.6917 -10.6917 -10.6853 -10.6853 -10.6690 -10.6690 -10.6619 -10.6619 -10.6510 -10.6510 -10.6306 -10.6306 -10.6230 -10.6230 -10.3059 -10.3059 -10.2902 -10.2902 -10.2432 -10.2432 -10.2278 -10.2278 -10.2123 -10.2123 -10.1930 -10.1930 -10.1630 -10.1630 -10.1547 -10.1547 -0.5593 -0.5593 -0.1911 -0.1911 -0.1212 -0.1212 -0.1046 -0.1046 4.6459 4.6459 4.7487 4.7487 4.8838 4.8838 5.3543 5.3543 5.7640 5.7640 5.9295 5.9295 5.9525 5.9525 6.0618 6.0618 6.1205 6.1205 6.2010 6.2010 6.2636 6.2636 6.4601 6.4601 7.8167 7.8167 7.8462 7.8462 8.0543 8.0543 8.0940 8.0940 8.2964 8.2964 8.4410 8.4410 8.5167 8.5167 8.5804 8.5805 8.8257 8.8257 8.8772 8.8773 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1584 0.1795 ( 11642 PWs) bands (ev): -28.9939 -28.9939 -28.9921 -28.9921 -28.9881 -28.9881 -28.9868 -28.9868 -28.5266 -28.5266 -28.5262 -28.5262 -28.5111 -28.5111 -28.5110 -28.5110 -11.8234 -11.8234 -11.8170 -11.8170 -11.7984 -11.7984 -11.7952 -11.7952 -11.4181 -11.4181 -11.4121 -11.4121 -11.3615 -11.3615 -11.3443 -11.3443 -10.7243 -10.7243 -10.7062 -10.7062 -10.6781 -10.6781 -10.6709 -10.6709 -10.6551 -10.6551 -10.6416 -10.6416 -10.6313 -10.6313 -10.6251 -10.6251 -10.3045 -10.3045 -10.2920 -10.2920 -10.2423 -10.2423 -10.2330 -10.2330 -10.2082 -10.2082 -10.1952 -10.1952 -10.1640 -10.1640 -10.1537 -10.1537 -0.4665 -0.4665 -0.2661 -0.2661 -0.1522 -0.1522 -0.0966 -0.0966 4.7266 4.7266 4.8177 4.8177 4.8940 4.8940 5.0557 5.0557 5.7840 5.7840 5.8182 5.8182 5.9797 5.9797 6.0294 6.0294 6.1595 6.1595 6.2421 6.2421 6.4323 6.4323 6.4836 6.4836 7.7892 7.7892 7.9441 7.9441 8.0330 8.0330 8.1060 8.1060 8.2282 8.2282 8.3093 8.3093 8.4900 8.4900 8.5381 8.5382 8.8994 8.8994 9.0651 9.0651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.3168 0.0000 ( 11612 PWs) bands (ev): -28.9927 -28.9927 -28.9927 -28.9927 -28.9878 -28.9878 -28.9878 -28.9878 -28.5266 -28.5266 -28.5266 -28.5266 -28.5109 -28.5109 -28.5109 -28.5109 -11.8205 -11.8205 -11.8140 -11.8140 -11.8001 -11.8001 -11.7989 -11.7989 -11.4141 -11.4141 -11.4136 -11.4136 -11.3582 -11.3582 -11.3517 -11.3517 -10.7087 -10.7087 -10.7026 -10.7026 -10.6834 -10.6834 -10.6740 -10.6740 -10.6576 -10.6576 -10.6384 -10.6384 -10.6338 -10.6338 -10.6333 -10.6333 -10.3000 -10.3000 -10.2967 -10.2967 -10.2482 -10.2482 -10.2273 -10.2273 -10.2092 -10.2092 -10.1986 -10.1986 -10.1588 -10.1588 -10.1539 -10.1539 -0.3733 -0.3733 -0.3732 -0.3732 -0.1099 -0.1099 -0.1009 -0.1009 4.6359 4.6359 4.6404 4.6404 4.9775 4.9775 4.9788 4.9788 5.8685 5.8685 5.8857 5.8857 6.0105 6.0105 6.0456 6.0456 6.0830 6.0830 6.1108 6.1108 6.3911 6.3911 6.4232 6.4232 7.9494 7.9494 7.9578 7.9578 8.2117 8.2117 8.2296 8.2296 8.4353 8.4353 8.4421 8.4422 8.5472 8.5472 8.5583 8.5583 8.8252 8.8252 8.8400 8.8400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.3168 0.1795 ( 11626 PWs) bands (ev): -28.9925 -28.9925 -28.9925 -28.9925 -28.9879 -28.9879 -28.9879 -28.9879 -28.5266 -28.5266 -28.5266 -28.5266 -28.5109 -28.5109 -28.5109 -28.5109 -11.8207 -11.8207 -11.8179 -11.8179 -11.7975 -11.7975 -11.7973 -11.7973 -11.4113 -11.4113 -11.4108 -11.4108 -11.3594 -11.3594 -11.3560 -11.3560 -10.7149 -10.7149 -10.7126 -10.7126 -10.6751 -10.6751 -10.6701 -10.6701 -10.6519 -10.6519 -10.6422 -10.6422 -10.6321 -10.6321 -10.6308 -10.6308 -10.3005 -10.3005 -10.2986 -10.2986 -10.2447 -10.2447 -10.2353 -10.2353 -10.2047 -10.2047 -10.2005 -10.2005 -10.1569 -10.1569 -10.1546 -10.1546 -0.3108 -0.3108 -0.3088 -0.3088 -0.1734 -0.1734 -0.1670 -0.1670 4.6763 4.6763 4.6796 4.6796 4.8519 4.8519 4.8533 4.8533 5.8933 5.8933 5.8979 5.8979 6.0061 6.0061 6.0063 6.0063 6.2171 6.2171 6.2291 6.2291 6.4573 6.4573 6.4771 6.4771 7.9301 7.9301 7.9397 7.9397 8.1196 8.1196 8.1207 8.1207 8.3593 8.3593 8.3640 8.3640 8.4465 8.4465 8.4484 8.4484 8.9987 8.9987 9.0014 9.0014 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 11658 PWs) bands (ev): -28.9937 -28.9937 -28.9905 -28.9905 -28.9888 -28.9888 -28.9863 -28.9863 -28.5233 -28.5233 -28.5229 -28.5229 -28.5145 -28.5145 -28.5143 -28.5143 -11.8259 -11.8259 -11.8129 -11.8129 -11.8028 -11.8028 -11.7972 -11.7972 -11.4196 -11.4196 -11.4107 -11.4107 -11.3937 -11.3937 -11.3557 -11.3557 -10.7214 -10.7214 -10.7031 -10.7031 -10.6800 -10.6800 -10.6749 -10.6749 -10.6636 -10.6636 -10.6555 -10.6555 -10.6233 -10.6233 -10.6182 -10.6182 -10.2977 -10.2977 -10.2836 -10.2836 -10.2522 -10.2522 -10.2457 -10.2457 -10.1974 -10.1974 -10.1861 -10.1861 -10.1715 -10.1715 -10.1638 -10.1638 -0.3956 -0.3956 -0.1025 -0.1025 -0.0919 -0.0919 -0.0844 -0.0844 4.8881 4.8881 4.9132 4.9132 4.9497 4.9497 5.4057 5.4057 5.4372 5.4372 5.4648 5.4648 5.9875 5.9875 6.0123 6.0123 6.1779 6.1779 6.2231 6.2231 6.3180 6.3180 6.4864 6.4864 7.4499 7.4499 7.9544 7.9544 7.9600 7.9600 7.9954 7.9954 8.0583 8.0583 8.5589 8.5589 8.5943 8.5943 8.6735 8.6735 8.6862 8.6862 8.8186 8.8186 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.1795 ( 11649 PWs) bands (ev): -28.9931 -28.9931 -28.9917 -28.9917 -28.9878 -28.9878 -28.9867 -28.9867 -28.5232 -28.5232 -28.5230 -28.5230 -28.5145 -28.5145 -28.5144 -28.5144 -11.8239 -11.8239 -11.8180 -11.8180 -11.8004 -11.8004 -11.7960 -11.7960 -11.4208 -11.4208 -11.4136 -11.4136 -11.3818 -11.3818 -11.3636 -11.3636 -10.7275 -10.7275 -10.7046 -10.7046 -10.6787 -10.6787 -10.6737 -10.6737 -10.6596 -10.6596 -10.6508 -10.6508 -10.6236 -10.6236 -10.6202 -10.6202 -10.2975 -10.2975 -10.2874 -10.2874 -10.2594 -10.2594 -10.2414 -10.2414 -10.1922 -10.1922 -10.1845 -10.1845 -10.1715 -10.1715 -10.1663 -10.1663 -0.3302 -0.3302 -0.1941 -0.1941 -0.0791 -0.0791 -0.0658 -0.0658 4.6413 4.6413 4.7115 4.7115 5.2704 5.2704 5.4878 5.4878 5.5196 5.5196 5.6578 5.6578 5.7814 5.7814 6.0713 6.0713 6.1784 6.1784 6.2132 6.2132 6.3726 6.3726 6.4429 6.4429 7.5700 7.5700 7.6999 7.6999 7.8076 7.8076 7.9226 7.9226 8.0908 8.0908 8.1574 8.1574 8.4362 8.4362 8.5215 8.5215 9.1980 9.1981 9.3068 9.3069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1584-0.0000 ( 11652 PWs) bands (ev): -28.9930 -28.9930 -28.9899 -28.9899 -28.9895 -28.9895 -28.9869 -28.9869 -28.5233 -28.5233 -28.5231 -28.5231 -28.5144 -28.5144 -28.5143 -28.5143 -11.8232 -11.8232 -11.8102 -11.8102 -11.8056 -11.8056 -11.7991 -11.7991 -11.4170 -11.4170 -11.4114 -11.4114 -11.3910 -11.3910 -11.3626 -11.3626 -10.7152 -10.7152 -10.6972 -10.6972 -10.6818 -10.6818 -10.6732 -10.6732 -10.6653 -10.6653 -10.6517 -10.6517 -10.6291 -10.6291 -10.6221 -10.6221 -10.2979 -10.2979 -10.2891 -10.2891 -10.2597 -10.2597 -10.2439 -10.2439 -10.1970 -10.1970 -10.1840 -10.1840 -10.1707 -10.1707 -10.1589 -10.1589 -0.3466 -0.3466 -0.1317 -0.1317 -0.0942 -0.0942 -0.0805 -0.0805 4.7420 4.7420 4.8619 4.8619 5.0262 5.0262 5.0834 5.0834 5.2697 5.2697 5.9006 5.9006 5.9333 5.9333 6.0768 6.0768 6.1144 6.1144 6.2405 6.2405 6.2947 6.2947 6.3964 6.3964 7.7031 7.7031 8.0014 8.0014 8.0749 8.0749 8.1429 8.1429 8.2229 8.2229 8.4027 8.4027 8.4484 8.4484 8.5559 8.5559 8.7514 8.7514 8.9792 8.9793 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1584 0.1795 ( 11650 PWs) bands (ev): -28.9925 -28.9925 -28.9912 -28.9912 -28.9883 -28.9883 -28.9873 -28.9873 -28.5233 -28.5233 -28.5232 -28.5232 -28.5144 -28.5144 -28.5143 -28.5143 -11.8214 -11.8214 -11.8159 -11.8159 -11.8021 -11.8021 -11.7981 -11.7981 -11.4175 -11.4175 -11.4121 -11.4121 -11.3834 -11.3834 -11.3692 -11.3692 -10.7210 -10.7210 -10.7012 -10.7012 -10.6772 -10.6772 -10.6716 -10.6716 -10.6615 -10.6615 -10.6494 -10.6494 -10.6291 -10.6291 -10.6235 -10.6235 -10.2985 -10.2985 -10.2915 -10.2915 -10.2611 -10.2611 -10.2463 -10.2463 -10.1906 -10.1906 -10.1842 -10.1842 -10.1685 -10.1685 -10.1622 -10.1622 -0.2888 -0.2888 -0.1713 -0.1713 -0.1086 -0.1086 -0.0780 -0.0780 4.6323 4.6323 4.7006 4.7006 4.9355 4.9355 5.1274 5.1274 5.6207 5.6207 5.8673 5.8673 5.9761 5.9761 6.0606 6.0606 6.2133 6.2133 6.2859 6.2859 6.3557 6.3557 6.4018 6.4018 7.6662 7.6662 7.7594 7.7594 7.8993 7.8993 7.9276 7.9276 8.1837 8.1837 8.2210 8.2210 8.5128 8.5128 8.5319 8.5319 8.8688 8.8689 9.1516 9.1517 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3168-0.0000 ( 11630 PWs) bands (ev): -28.9912 -28.9912 -28.9912 -28.9912 -28.9884 -28.9884 -28.9884 -28.9884 -28.5233 -28.5233 -28.5233 -28.5233 -28.5142 -28.5142 -28.5142 -28.5142 -11.8190 -11.8190 -11.8103 -11.8103 -11.8044 -11.8044 -11.8037 -11.8037 -11.4144 -11.4144 -11.4126 -11.4126 -11.3829 -11.3829 -11.3745 -11.3745 -10.7004 -10.7004 -10.6989 -10.6989 -10.6832 -10.6832 -10.6800 -10.6800 -10.6593 -10.6593 -10.6406 -10.6406 -10.6366 -10.6366 -10.6322 -10.6322 -10.2968 -10.2968 -10.2958 -10.2958 -10.2653 -10.2653 -10.2434 -10.2434 -10.1926 -10.1926 -10.1877 -10.1877 -10.1679 -10.1679 -10.1548 -10.1548 -0.2353 -0.2353 -0.2324 -0.2324 -0.0881 -0.0881 -0.0756 -0.0756 4.6794 4.6794 4.6801 4.6801 5.0404 5.0404 5.0465 5.0465 5.4608 5.4608 5.4626 5.4626 6.0798 6.0798 6.0931 6.0931 6.1406 6.1406 6.1418 6.1418 6.4111 6.4111 6.4459 6.4459 8.1008 8.1008 8.1157 8.1157 8.1869 8.1869 8.1942 8.1942 8.3203 8.3203 8.3204 8.3204 8.3721 8.3721 8.3770 8.3770 8.8005 8.8005 8.8266 8.8266 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3168 0.1795 ( 11650 PWs) bands (ev): -28.9911 -28.9911 -28.9911 -28.9911 -28.9885 -28.9885 -28.9885 -28.9885 -28.5233 -28.5233 -28.5233 -28.5233 -28.5142 -28.5142 -28.5142 -28.5142 -11.8179 -11.8179 -11.8141 -11.8141 -11.8028 -11.8028 -11.8019 -11.8019 -11.4124 -11.4124 -11.4117 -11.4117 -11.3825 -11.3825 -11.3781 -11.3781 -10.7065 -10.7065 -10.7059 -10.7059 -10.6759 -10.6759 -10.6744 -10.6744 -10.6560 -10.6560 -10.6459 -10.6459 -10.6338 -10.6338 -10.6321 -10.6321 -10.2980 -10.2980 -10.2972 -10.2972 -10.2617 -10.2617 -10.2514 -10.2514 -10.1878 -10.1878 -10.1856 -10.1856 -10.1654 -10.1654 -10.1586 -10.1586 -0.1963 -0.1963 -0.1958 -0.1958 -0.1202 -0.1202 -0.1120 -0.1120 4.6641 4.6641 4.6678 4.6678 4.8225 4.8225 4.8263 4.8263 5.7563 5.7563 5.7635 5.7635 6.0531 6.0531 6.0541 6.0541 6.2587 6.2587 6.2699 6.2699 6.4124 6.4124 6.4430 6.4430 7.9032 7.9032 7.9122 7.9122 8.0227 8.0227 8.0317 8.0317 8.2235 8.2235 8.2252 8.2252 8.3062 8.3062 8.3069 8.3069 9.0134 9.0134 9.0222 9.0223 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 11628 PWs) bands (ev): -28.9918 -28.9918 -28.9918 -28.9918 -28.9874 -28.9874 -28.9874 -28.9874 -28.5189 -28.5189 -28.5189 -28.5189 -28.5187 -28.5187 -28.5187 -28.5187 -11.8212 -11.8212 -11.8212 -11.8212 -11.7992 -11.7992 -11.7992 -11.7992 -11.4139 -11.4139 -11.4139 -11.4139 -11.3872 -11.3872 -11.3872 -11.3872 -10.7117 -10.7117 -10.7117 -10.7117 -10.6832 -10.6832 -10.6832 -10.6832 -10.6564 -10.6564 -10.6564 -10.6564 -10.6185 -10.6185 -10.6185 -10.6185 -10.2793 -10.2793 -10.2793 -10.2793 -10.2684 -10.2684 -10.2684 -10.2684 -10.1826 -10.1826 -10.1826 -10.1826 -10.1720 -10.1720 -10.1720 -10.1720 -0.1725 -0.1725 -0.1725 -0.1725 -0.0808 -0.0808 -0.0808 -0.0808 4.7059 4.7059 4.7059 4.7059 5.1813 5.1813 5.1813 5.1813 5.7225 5.7225 5.7225 5.7225 5.8332 5.8332 5.8332 5.8332 6.3037 6.3037 6.3037 6.3037 6.3820 6.3820 6.3820 6.3820 7.5471 7.5471 7.5471 7.5471 8.0107 8.0107 8.0107 8.0107 8.2264 8.2264 8.2264 8.2264 8.5784 8.5784 8.5785 8.5785 8.9066 8.9067 8.9068 8.9068 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1795 ( 11652 PWs) bands (ev): -28.9918 -28.9918 -28.9918 -28.9918 -28.9874 -28.9874 -28.9874 -28.9874 -28.5190 -28.5190 -28.5190 -28.5190 -28.5186 -28.5186 -28.5186 -28.5186 -11.8215 -11.8215 -11.8214 -11.8214 -11.7986 -11.7986 -11.7985 -11.7985 -11.4149 -11.4149 -11.4114 -11.4114 -11.3898 -11.3898 -11.3864 -11.3864 -10.7207 -10.7207 -10.7122 -10.7122 -10.6786 -10.6786 -10.6714 -10.6714 -10.6596 -10.6596 -10.6580 -10.6580 -10.6215 -10.6215 -10.6168 -10.6168 -10.2932 -10.2932 -10.2923 -10.2923 -10.2586 -10.2586 -10.2527 -10.2527 -10.1855 -10.1855 -10.1815 -10.1815 -10.1718 -10.1718 -10.1709 -10.1709 -0.1605 -0.1605 -0.1597 -0.1597 -0.0875 -0.0875 -0.0863 -0.0863 4.4948 4.4948 4.4969 4.4969 5.3419 5.3419 5.3647 5.3647 5.7943 5.7943 5.8211 5.8211 5.9496 5.9496 5.9700 5.9700 6.2720 6.2720 6.3196 6.3196 6.3369 6.3369 6.3686 6.3686 7.5158 7.5158 7.5242 7.5242 7.6369 7.6369 7.6433 7.6433 8.1494 8.1494 8.1639 8.1639 8.4475 8.4475 8.4598 8.4598 9.2973 9.2973 9.2982 9.2983 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1584 0.0000 ( 11692 PWs) bands (ev): -28.9912 -28.9912 -28.9912 -28.9912 -28.9881 -28.9881 -28.9881 -28.9881 -28.5189 -28.5189 -28.5189 -28.5189 -28.5187 -28.5187 -28.5187 -28.5187 -11.8180 -11.8180 -11.8180 -11.8180 -11.8020 -11.8020 -11.8020 -11.8020 -11.4109 -11.4109 -11.4109 -11.4109 -11.3916 -11.3916 -11.3916 -11.3916 -10.7049 -10.7049 -10.7049 -10.7049 -10.6803 -10.6803 -10.6803 -10.6803 -10.6575 -10.6575 -10.6575 -10.6575 -10.6250 -10.6250 -10.6250 -10.6250 -10.2820 -10.2820 -10.2820 -10.2820 -10.2711 -10.2711 -10.2711 -10.2711 -10.1804 -10.1804 -10.1804 -10.1804 -10.1699 -10.1699 -10.1699 -10.1699 -0.1539 -0.1539 -0.1539 -0.1539 -0.0886 -0.0886 -0.0886 -0.0886 4.7019 4.7019 4.7019 4.7019 4.9684 4.9684 4.9684 4.9684 5.7318 5.7318 5.7318 5.7318 6.0401 6.0401 6.0401 6.0401 6.1539 6.1539 6.1539 6.1539 6.3753 6.3753 6.3753 6.3753 7.7664 7.7664 7.7664 7.7664 8.1373 8.1373 8.1373 8.1373 8.2349 8.2349 8.2349 8.2349 8.3940 8.3940 8.3940 8.3940 8.9456 8.9457 8.9458 8.9458 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1584 0.1795 ( 11660 PWs) bands (ev): -28.9912 -28.9912 -28.9912 -28.9912 -28.9881 -28.9881 -28.9881 -28.9881 -28.5190 -28.5190 -28.5190 -28.5190 -28.5187 -28.5187 -28.5187 -28.5187 -11.8181 -11.8181 -11.8179 -11.8179 -11.8017 -11.8017 -11.8015 -11.8015 -11.4115 -11.4115 -11.4092 -11.4092 -11.3935 -11.3935 -11.3913 -11.3913 -10.7123 -10.7123 -10.7051 -10.7051 -10.6755 -10.6755 -10.6734 -10.6734 -10.6624 -10.6624 -10.6556 -10.6556 -10.6273 -10.6273 -10.6235 -10.6235 -10.2918 -10.2918 -10.2899 -10.2899 -10.2663 -10.2663 -10.2611 -10.2611 -10.1813 -10.1813 -10.1780 -10.1780 -10.1706 -10.1706 -10.1691 -10.1691 -0.1445 -0.1445 -0.1439 -0.1439 -0.0925 -0.0925 -0.0916 -0.0916 4.5175 4.5175 4.5191 4.5191 5.0188 5.0188 5.0290 5.0290 5.8634 5.8634 5.8861 5.8861 6.1380 6.1380 6.1519 6.1519 6.2469 6.2469 6.2590 6.2590 6.3577 6.3577 6.3683 6.3683 7.6125 7.6125 7.6208 7.6208 7.7217 7.7217 7.7335 7.7335 8.2378 8.2378 8.2481 8.2481 8.4186 8.4186 8.4232 8.4232 9.0424 9.0424 9.0464 9.0464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3168 0.0000 ( 11648 PWs) bands (ev): -28.9896 -28.9896 -28.9896 -28.9896 -28.9896 -28.9896 -28.9896 -28.9896 -28.5188 -28.5188 -28.5188 -28.5188 -28.5188 -28.5188 -28.5188 -28.5188 -11.8126 -11.8126 -11.8126 -11.8126 -11.8071 -11.8071 -11.8071 -11.8071 -11.4049 -11.4049 -11.4049 -11.4049 -11.3990 -11.3990 -11.3990 -11.3990 -10.6912 -10.6912 -10.6912 -10.6912 -10.6877 -10.6877 -10.6877 -10.6877 -10.6497 -10.6497 -10.6497 -10.6497 -10.6371 -10.6371 -10.6371 -10.6371 -10.2830 -10.2830 -10.2830 -10.2830 -10.2754 -10.2754 -10.2754 -10.2754 -10.1782 -10.1782 -10.1782 -10.1782 -10.1680 -10.1680 -10.1680 -10.1680 -0.1202 -0.1202 -0.1202 -0.1202 -0.1113 -0.1113 -0.1113 -0.1113 4.7555 4.7555 4.7555 4.7555 4.7559 4.7559 4.7559 4.7559 5.8587 5.8587 5.8587 5.8587 5.8595 5.8595 5.8595 5.8595 6.2855 6.2855 6.2855 6.2855 6.3174 6.3174 6.3174 6.3174 8.0849 8.0849 8.0849 8.0849 8.0948 8.0948 8.0948 8.0948 8.3505 8.3505 8.3505 8.3505 8.3651 8.3651 8.3651 8.3651 8.8972 8.9048 8.9062 8.9074 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3168 0.1795 ( 11660 PWs) bands (ev): -28.9896 -28.9896 -28.9896 -28.9896 -28.9896 -28.9896 -28.9896 -28.9896 -28.5188 -28.5188 -28.5188 -28.5188 -28.5188 -28.5188 -28.5188 -28.5188 -11.8122 -11.8122 -11.8098 -11.8098 -11.8094 -11.8094 -11.8070 -11.8070 -11.4045 -11.4045 -11.4026 -11.4026 -11.4017 -11.4017 -11.3996 -11.3996 -10.6952 -10.6952 -10.6911 -10.6911 -10.6903 -10.6903 -10.6828 -10.6828 -10.6548 -10.6548 -10.6422 -10.6422 -10.6376 -10.6376 -10.6376 -10.6376 -10.2870 -10.2870 -10.2840 -10.2840 -10.2771 -10.2771 -10.2726 -10.2726 -10.1761 -10.1761 -10.1734 -10.1734 -10.1708 -10.1708 -10.1685 -10.1685 -0.1156 -0.1156 -0.1144 -0.1144 -0.1113 -0.1113 -0.1098 -0.1098 4.6657 4.6657 4.6660 4.6660 4.6683 4.6683 4.6700 4.6700 6.0263 6.0263 6.0404 6.0404 6.0432 6.0432 6.0489 6.0489 6.3003 6.3003 6.3063 6.3063 6.3262 6.3262 6.3364 6.3364 7.8982 7.8982 7.9223 7.9223 7.9237 7.9237 7.9255 7.9255 8.1731 8.1731 8.1881 8.1881 8.1887 8.1887 8.2004 8.2004 9.1230 9.1232 9.1258 9.1275 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.9055 ev ! total energy = -609.28236218 Ry Harris-Foulkes estimate = -609.28236218 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -144.11815369 Ry hartree contribution = 96.88941265 Ry xc contribution = -173.41277084 Ry ewald contribution = -388.64085030 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Sr2Ge.save init_run : 5.71s CPU 5.84s WALL ( 1 calls) electrons : 147.32s CPU 148.87s WALL ( 1 calls) Called by init_run: wfcinit : 5.04s CPU 5.13s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 128.70s CPU 130.02s WALL ( 10 calls) sum_band : 17.45s CPU 17.63s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.07s CPU 0.08s WALL ( 10 calls) newd : 1.07s CPU 1.10s WALL ( 10 calls) mix_rho : 0.06s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.22s WALL ( 504 calls) cegterg : 125.17s CPU 126.37s WALL ( 240 calls) Called by sum_band: sum_band:bec : 2.43s CPU 2.43s WALL ( 240 calls) addusdens : 0.44s CPU 0.46s WALL ( 10 calls) Called by *egterg: h_psi : 77.42s CPU 78.72s WALL ( 1316 calls) s_psi : 6.74s CPU 6.68s WALL ( 1316 calls) g_psi : 0.11s CPU 0.10s WALL ( 1052 calls) cdiaghg : 33.31s CPU 33.44s WALL ( 1268 calls) cegterg:over : 4.82s CPU 4.84s WALL ( 1052 calls) cegterg:upda : 3.50s CPU 3.39s WALL ( 1052 calls) cegterg:last : 1.19s CPU 1.20s WALL ( 240 calls) cdiaghg:chol : 1.56s CPU 1.51s WALL ( 1268 calls) cdiaghg:inve : 1.03s CPU 1.13s WALL ( 1268 calls) cdiaghg:para : 2.37s CPU 2.36s WALL ( 2536 calls) Called by h_psi: h_psi:vloc : 65.41s CPU 66.53s WALL ( 1316 calls) h_psi:vnl : 11.82s CPU 12.00s WALL ( 1316 calls) add_vuspsi : 6.16s CPU 6.24s WALL ( 1316 calls) General routines calbec : 7.67s CPU 7.81s WALL ( 1556 calls) fft : 0.20s CPU 0.20s WALL ( 304 calls) ffts : 0.04s CPU 0.04s WALL ( 80 calls) fftw : 74.08s CPU 75.27s WALL ( 362828 calls) interpolate : 0.09s CPU 0.09s WALL ( 80 calls) Parallel routines fft_scatter : 46.14s CPU 46.54s WALL ( 363212 calls) PWSCF : 2m40.92s CPU 2m44.31s WALL This run was terminated on: 23: 6: 1 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=