Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:39:55 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 63 40 11 5336 2666 395 Max 64 41 12 5342 2690 401 Sum 2279 1449 409 192173 96323 14347 bravais-lattice index = 14 lattice parameter (alat) = 9.6017 a.u. unit-cell volume = 2016.6467 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 2 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 9.601698 celldm(2)= 0.979984 celldm(3)= 2.507726 celldm(4)= 0.375026 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.979984 0.000000 ) a(3) = ( 0.000000 0.940462 2.324699 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.020425 -0.412815 ) b(3) = ( 0.000000 0.000000 0.430163 ) 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) F 7.00 18.99840 F( 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 ) ( 0.4702309 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1623493 ) 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 ) ( 0.4702309 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.1623493 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1433878), wk = 0.0266667 k( 3) = ( 0.0000000 0.2040849 -0.0825630), wk = 0.0266667 k( 4) = ( 0.0000000 0.2040849 0.0608248), wk = 0.0266667 k( 5) = ( 0.0000000 0.2040849 -0.2259508), wk = 0.0266667 k( 6) = ( 0.0000000 0.4081698 -0.1651260), wk = 0.0266667 k( 7) = ( 0.0000000 0.4081698 -0.0217382), wk = 0.0266667 k( 8) = ( 0.0000000 0.4081698 -0.3085137), wk = 0.0266667 k( 9) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 -0.0000000 0.1433878), wk = 0.0533333 k( 11) = ( 0.2000000 0.2040849 -0.0825630), wk = 0.0533333 k( 12) = ( 0.2000000 0.2040849 0.0608248), wk = 0.0533333 k( 13) = ( 0.2000000 0.2040849 -0.2259508), wk = 0.0533333 k( 14) = ( 0.2000000 0.4081698 -0.1651260), wk = 0.0533333 k( 15) = ( 0.2000000 0.4081698 -0.0217382), wk = 0.0533333 k( 16) = ( 0.2000000 0.4081698 -0.3085137), wk = 0.0533333 k( 17) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 -0.0000000 0.1433878), wk = 0.0533333 k( 19) = ( 0.4000000 0.2040849 -0.0825630), wk = 0.0533333 k( 20) = ( 0.4000000 0.2040849 0.0608248), wk = 0.0533333 k( 21) = ( 0.4000000 0.2040849 -0.2259508), wk = 0.0533333 k( 22) = ( 0.4000000 0.4081698 -0.1651260), wk = 0.0533333 k( 23) = ( 0.4000000 0.4081698 -0.0217382), wk = 0.0533333 k( 24) = ( 0.4000000 0.4081698 -0.3085137), wk = 0.0533333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0266667 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0266667 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0266667 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0266667 k( 9) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0533333 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0533333 k( 15) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 16) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0533333 k( 17) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0533333 k( 19) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0533333 k( 20) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0533333 k( 22) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 23) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 24) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0533333 Dense grid: 192173 G-vectors FFT dimensions: ( 60, 54, 144) Smooth grid: 96323 G-vectors FFT dimensions: ( 45, 45, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.69 Mb ( 676, 164) NL pseudopotentials 1.59 Mb ( 338, 308) Each V/rho on FFT grid 0.20 Mb ( 12960) Each G-vector array 0.04 Mb ( 5342) G-vector shells 0.04 Mb ( 5135) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.77 Mb ( 676, 656) Each subspace H/S matrix 0.41 Mb ( 164, 164) Each matrix 1.54 Mb ( 308, 2, 164) Arrays for rho mixing 1.58 Mb ( 12960, 8) Initial potential from superposition of free atoms starting charge 135.99580, renormalised to 136.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 9.8 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 30.7 secs total energy = -849.66021935 Ry Harris-Foulkes estimate = -851.79966809 Ry estimated scf accuracy < 2.85837706 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-03, avg # of iterations = 2.9 total cpu time spent up to now is 57.3 secs total energy = -850.35315237 Ry Harris-Foulkes estimate = -851.72671067 Ry estimated scf accuracy < 2.78905787 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-03, avg # of iterations = 2.0 total cpu time spent up to now is 78.8 secs total energy = -850.93842015 Ry Harris-Foulkes estimate = -850.95238992 Ry estimated scf accuracy < 0.03000403 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-05, avg # of iterations = 2.0 total cpu time spent up to now is 103.0 secs total energy = -850.94668401 Ry Harris-Foulkes estimate = -850.95461220 Ry estimated scf accuracy < 0.01724287 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-05, avg # of iterations = 2.0 total cpu time spent up to now is 124.0 secs total energy = -850.95036128 Ry Harris-Foulkes estimate = -850.95067758 Ry estimated scf accuracy < 0.00069616 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-07, avg # of iterations = 2.0 total cpu time spent up to now is 145.7 secs total energy = -850.95052232 Ry Harris-Foulkes estimate = -850.95053557 Ry estimated scf accuracy < 0.00004197 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-08, avg # of iterations = 2.0 total cpu time spent up to now is 168.2 secs total energy = -850.95053186 Ry Harris-Foulkes estimate = -850.95054090 Ry estimated scf accuracy < 0.00002192 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-08, avg # of iterations = 2.0 total cpu time spent up to now is 189.3 secs total energy = -850.95053738 Ry Harris-Foulkes estimate = -850.95053773 Ry estimated scf accuracy < 0.00000162 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 2.0 total cpu time spent up to now is 209.6 secs total energy = -850.95053772 Ry Harris-Foulkes estimate = -850.95053774 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-11, avg # of iterations = 2.6 total cpu time spent up to now is 233.5 secs total energy = -850.95053774 Ry Harris-Foulkes estimate = -850.95053775 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-11, avg # of iterations = 2.0 total cpu time spent up to now is 254.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12027 PWs) bands (ev): -21.3529 -21.3529 -21.2117 -21.2117 -20.9963 -20.9963 -20.6590 -20.6590 -20.6120 -20.6120 -20.4361 -20.4361 -20.2780 -20.2780 -20.2778 -20.2778 -19.8252 -19.8252 -19.8167 -19.8167 -19.8152 -19.8152 -19.8119 -19.8119 -19.6486 -19.6486 -19.6417 -19.6417 -19.1822 -19.1822 -19.1805 -19.1805 -7.1107 -7.1107 -6.8020 -6.8020 -6.7301 -6.7301 -5.9280 -5.9280 -4.8816 -4.8816 -4.0055 -4.0055 -3.5596 -3.5596 -3.4645 -3.4645 -3.2444 -3.2444 -3.2020 -3.2020 -3.1711 -3.1711 -3.0484 -3.0484 -3.0391 -3.0391 -2.7556 -2.7556 -2.5711 -2.5711 -2.3918 -2.3918 -2.3094 -2.3094 -2.1490 -2.1490 -2.1046 -2.1046 -2.0541 -2.0541 -1.9145 -1.9145 -1.7947 -1.7947 -1.6225 -1.6225 -1.3841 -1.3841 -1.3551 -1.3551 -1.2220 -1.2220 -1.0987 -1.0987 -1.0537 -1.0537 -1.0241 -1.0241 -0.9383 -0.9383 -0.9153 -0.9153 -0.7333 -0.7333 -0.7052 -0.7052 -0.6986 -0.6986 -0.4559 -0.4559 -0.4468 -0.4468 -0.3014 -0.3014 -0.2662 -0.2662 -0.2178 -0.2178 -0.2113 -0.2113 -0.1163 -0.1163 0.0332 0.0332 0.0873 0.0873 0.1059 0.1059 0.2850 0.2850 0.2890 0.2890 0.3563 0.3563 0.3999 0.3999 0.4561 0.4561 0.9721 0.9721 1.7056 1.7056 1.7387 1.7387 6.5880 6.5880 7.1825 7.1825 7.2569 7.2569 7.4096 7.4096 7.6929 7.6929 8.1531 8.1531 8.2364 8.2364 8.3980 8.3980 8.8728 8.8728 9.0689 9.0689 9.2974 9.2974 9.9538 9.9538 10.2119 10.2119 10.4623 10.4623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1434 ( 12040 PWs) bands (ev): -21.3285 -21.3285 -21.2638 -21.2638 -20.9171 -20.9171 -20.7762 -20.7762 -20.5242 -20.5242 -20.4581 -20.4581 -20.2779 -20.2779 -20.2778 -20.2778 -19.8238 -19.8238 -19.8199 -19.8199 -19.8135 -19.8135 -19.8116 -19.8116 -19.6470 -19.6470 -19.6436 -19.6436 -19.1818 -19.1818 -19.1809 -19.1809 -7.0772 -7.0772 -6.9691 -6.9691 -6.4705 -6.4705 -6.1291 -6.1291 -4.6472 -4.6472 -4.2359 -4.2359 -3.5321 -3.5321 -3.4839 -3.4839 -3.1918 -3.1918 -3.1720 -3.1720 -3.0983 -3.0983 -3.0861 -3.0861 -3.0333 -3.0333 -2.8514 -2.8514 -2.4953 -2.4953 -2.3833 -2.3833 -2.3528 -2.3528 -2.2849 -2.2849 -2.0551 -2.0551 -1.9738 -1.9738 -1.9170 -1.9170 -1.8350 -1.8350 -1.5579 -1.5579 -1.4522 -1.4522 -1.2482 -1.2482 -1.2372 -1.2372 -1.1215 -1.1215 -1.0343 -1.0343 -0.9832 -0.9832 -0.9345 -0.9345 -0.8737 -0.8737 -0.7928 -0.7928 -0.7412 -0.7412 -0.7180 -0.7180 -0.4604 -0.4604 -0.4536 -0.4536 -0.3473 -0.3473 -0.3266 -0.3266 -0.1779 -0.1779 -0.1739 -0.1739 -0.1012 -0.1012 -0.0359 -0.0359 0.1083 0.1083 0.1135 0.1135 0.2814 0.2814 0.2844 0.2844 0.4138 0.4138 0.4417 0.4417 0.5325 0.5325 0.8230 0.8230 1.7313 1.7313 1.7438 1.7438 6.7508 6.7508 7.0607 7.0607 7.2751 7.2751 7.3436 7.3436 7.8183 7.8183 8.0862 8.0862 8.1453 8.1453 8.1942 8.1942 8.9682 8.9682 9.1033 9.1033 9.5397 9.5397 9.8977 9.8977 10.2550 10.2550 10.3501 10.3501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2041-0.0826 ( 12025 PWs) bands (ev): -21.3058 -21.3058 -21.2471 -21.2471 -20.9058 -20.9058 -20.7909 -20.7909 -20.5133 -20.5133 -20.4680 -20.4680 -20.2788 -20.2788 -20.2784 -20.2784 -19.8289 -19.8289 -19.8281 -19.8281 -19.8156 -19.8156 -19.8111 -19.8111 -19.6629 -19.6629 -19.6596 -19.6596 -19.1845 -19.1845 -19.1811 -19.1811 -7.0466 -7.0466 -6.9090 -6.9090 -6.4883 -6.4883 -6.1566 -6.1566 -4.6093 -4.6093 -4.3681 -4.3681 -3.5310 -3.5310 -3.4891 -3.4891 -3.2049 -3.2049 -3.1453 -3.1453 -3.1200 -3.1200 -3.0818 -3.0818 -3.0256 -3.0256 -2.9983 -2.9983 -2.4827 -2.4827 -2.4356 -2.4356 -2.3579 -2.3579 -2.3468 -2.3468 -2.0097 -2.0097 -1.8623 -1.8623 -1.8524 -1.8524 -1.8113 -1.8113 -1.5358 -1.5358 -1.5292 -1.5292 -1.4216 -1.4216 -1.2446 -1.2446 -1.0470 -1.0470 -1.0202 -1.0202 -0.9970 -0.9970 -0.8995 -0.8995 -0.8625 -0.8625 -0.7407 -0.7407 -0.6793 -0.6793 -0.6419 -0.6419 -0.4982 -0.4982 -0.4850 -0.4850 -0.3766 -0.3766 -0.3267 -0.3267 -0.1223 -0.1223 -0.0948 -0.0948 -0.0480 -0.0480 -0.0329 -0.0329 0.0877 0.0877 0.1104 0.1104 0.2014 0.2014 0.2421 0.2421 0.4139 0.4139 0.4625 0.4625 0.6626 0.6626 0.8720 0.8720 1.7136 1.7136 1.7891 1.7891 6.6535 6.6535 7.0070 7.0070 7.2877 7.2877 7.4974 7.4974 7.8673 7.8673 8.0268 8.0268 8.1464 8.1464 8.1827 8.1827 8.8195 8.8195 8.9882 8.9882 9.5849 9.5849 9.7481 9.7481 10.1701 10.1701 10.2833 10.2833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2041 0.0608 ( 12033 PWs) bands (ev): -21.3308 -21.3308 -21.1928 -21.1928 -20.9935 -20.9935 -20.6666 -20.6666 -20.6105 -20.6105 -20.4365 -20.4365 -20.2792 -20.2792 -20.2780 -20.2780 -19.8354 -19.8354 -19.8237 -19.8237 -19.8139 -19.8139 -19.8110 -19.8110 -19.6651 -19.6651 -19.6572 -19.6572 -19.1829 -19.1829 -19.1828 -19.1828 -7.0593 -7.0593 -6.8170 -6.8170 -6.6737 -6.6737 -5.9782 -5.9782 -4.9118 -4.9118 -4.0469 -4.0469 -3.5590 -3.5590 -3.4498 -3.4498 -3.2911 -3.2911 -3.2390 -3.2390 -3.2036 -3.2036 -3.0472 -3.0472 -3.0182 -3.0182 -2.8398 -2.8398 -2.5190 -2.5190 -2.4728 -2.4728 -2.3572 -2.3572 -2.2290 -2.2290 -2.0601 -2.0601 -1.9617 -1.9617 -1.8139 -1.8139 -1.7579 -1.7579 -1.6630 -1.6630 -1.4158 -1.4158 -1.4077 -1.4077 -1.2521 -1.2521 -1.0735 -1.0735 -1.0400 -1.0400 -0.9756 -0.9756 -0.9464 -0.9464 -0.8365 -0.8365 -0.7859 -0.7859 -0.6474 -0.6474 -0.6398 -0.6398 -0.4884 -0.4884 -0.4543 -0.4543 -0.4018 -0.4018 -0.2962 -0.2962 -0.1639 -0.1639 -0.1081 -0.1081 -0.0885 -0.0885 0.0857 0.0857 0.0976 0.0976 0.1184 0.1184 0.1687 0.1687 0.2426 0.2426 0.4108 0.4108 0.4677 0.4677 0.6100 0.6100 0.9136 0.9136 1.6932 1.6932 1.8081 1.8081 6.4441 6.4441 7.2519 7.2519 7.3381 7.3381 7.5289 7.5289 7.8314 7.8314 8.0167 8.0167 8.0753 8.0753 8.2741 8.2741 8.8132 8.8132 8.8929 8.8929 9.3910 9.3910 9.9208 9.9208 10.1477 10.1477 10.3452 10.3452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2041-0.2260 ( 12064 PWs) bands (ev): -21.3087 -21.3087 -21.2416 -21.2416 -20.9249 -20.9249 -20.7639 -20.7639 -20.5407 -20.5407 -20.4508 -20.4508 -20.2795 -20.2795 -20.2779 -20.2779 -19.8357 -19.8357 -19.8241 -19.8241 -19.8154 -19.8154 -19.8087 -19.8087 -19.6636 -19.6636 -19.6590 -19.6590 -19.1844 -19.1844 -19.1812 -19.1812 -7.0139 -7.0139 -6.9637 -6.9637 -6.4485 -6.4485 -6.1613 -6.1613 -4.7606 -4.7606 -4.1781 -4.1781 -3.5340 -3.5340 -3.4656 -3.4656 -3.2793 -3.2793 -3.2103 -3.2103 -3.1725 -3.1725 -3.0828 -3.0828 -3.0384 -3.0384 -2.7672 -2.7672 -2.5884 -2.5884 -2.5197 -2.5197 -2.3280 -2.3280 -2.2758 -2.2758 -1.9835 -1.9835 -1.9497 -1.9497 -1.8916 -1.8916 -1.7514 -1.7514 -1.6354 -1.6354 -1.3860 -1.3860 -1.3213 -1.3213 -1.2394 -1.2394 -1.1295 -1.1295 -1.0574 -1.0574 -0.9885 -0.9885 -0.9355 -0.9355 -0.7942 -0.7942 -0.7516 -0.7516 -0.6927 -0.6927 -0.6621 -0.6621 -0.5151 -0.5151 -0.4669 -0.4669 -0.3777 -0.3777 -0.3116 -0.3116 -0.1965 -0.1965 -0.1071 -0.1071 -0.0833 -0.0833 0.0630 0.0630 0.1004 0.1004 0.1059 0.1059 0.2121 0.2121 0.2289 0.2289 0.4369 0.4369 0.4463 0.4463 0.7232 0.7232 0.8101 0.8101 1.6604 1.6604 1.8513 1.8513 6.6128 6.6128 7.1106 7.1106 7.3192 7.3192 7.4278 7.4278 7.7791 7.7791 7.9558 7.9558 8.1163 8.1163 8.3977 8.3977 8.8549 8.8549 8.9738 8.9738 9.2370 9.2370 10.0243 10.0243 10.1048 10.1048 10.4059 10.4059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4082-0.1651 ( 12047 PWs) bands (ev): -21.2799 -21.2799 -21.1909 -21.1909 -20.9507 -20.9507 -20.7359 -20.7359 -20.5681 -20.5681 -20.4445 -20.4445 -20.2803 -20.2803 -20.2798 -20.2798 -19.8444 -19.8444 -19.8321 -19.8321 -19.8244 -19.8244 -19.8149 -19.8149 -19.6855 -19.6855 -19.6789 -19.6789 -19.1891 -19.1891 -19.1833 -19.1833 -6.9453 -6.9453 -6.8882 -6.8882 -6.4917 -6.4917 -6.1576 -6.1576 -4.8975 -4.8975 -4.1701 -4.1701 -3.5181 -3.5181 -3.4964 -3.4964 -3.3755 -3.3755 -3.2714 -3.2714 -3.1987 -3.1987 -3.0956 -3.0956 -2.9430 -2.9430 -2.8808 -2.8808 -2.6250 -2.6250 -2.5343 -2.5343 -2.3720 -2.3720 -2.2526 -2.2526 -2.0234 -2.0234 -1.9239 -1.9239 -1.8070 -1.8070 -1.6689 -1.6689 -1.6338 -1.6338 -1.4574 -1.4574 -1.3761 -1.3761 -1.2814 -1.2814 -1.1645 -1.1645 -1.0702 -1.0702 -0.9412 -0.9412 -0.8814 -0.8814 -0.8253 -0.8253 -0.6929 -0.6929 -0.6526 -0.6526 -0.6146 -0.6146 -0.5304 -0.5304 -0.3680 -0.3680 -0.3122 -0.3122 -0.2918 -0.2918 -0.1334 -0.1334 -0.1167 -0.1167 -0.0210 -0.0210 0.0336 0.0336 0.0501 0.0501 0.0930 0.0930 0.2744 0.2744 0.2818 0.2818 0.4274 0.4274 0.4461 0.4461 0.7056 0.7056 0.9571 0.9571 1.7143 1.7143 1.8516 1.8516 6.4891 6.4891 7.0910 7.0910 7.3398 7.3398 7.5750 7.5750 7.8068 7.8068 7.9518 7.9518 8.2014 8.2014 8.2941 8.2941 8.5288 8.5288 8.7627 8.7627 9.2933 9.2933 9.9165 9.9165 10.0785 10.0785 10.3196 10.3196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4082-0.0217 ( 12017 PWs) bands (ev): -21.2563 -21.2563 -21.2300 -21.2300 -20.8741 -20.8741 -20.8265 -20.8265 -20.5004 -20.5004 -20.4834 -20.4834 -20.2801 -20.2801 -20.2794 -20.2794 -19.8379 -19.8379 -19.8370 -19.8370 -19.8204 -19.8204 -19.8203 -19.8203 -19.6831 -19.6831 -19.6813 -19.6813 -19.1872 -19.1872 -19.1852 -19.1852 -6.9504 -6.9504 -6.8871 -6.8871 -6.4117 -6.4117 -6.2708 -6.2708 -4.6014 -4.6014 -4.5229 -4.5229 -3.5153 -3.5153 -3.4804 -3.4804 -3.2362 -3.2362 -3.2286 -3.2286 -3.1451 -3.1451 -3.0923 -3.0923 -3.0300 -3.0300 -3.0266 -3.0266 -2.5638 -2.5638 -2.5181 -2.5181 -2.3525 -2.3525 -2.3240 -2.3240 -1.8793 -1.8793 -1.8707 -1.8707 -1.8341 -1.8341 -1.7250 -1.7250 -1.5994 -1.5994 -1.5967 -1.5967 -1.4152 -1.4152 -1.3268 -1.3268 -1.0633 -1.0633 -1.0101 -1.0101 -0.9099 -0.9099 -0.9003 -0.9003 -0.8641 -0.8641 -0.8009 -0.8009 -0.6281 -0.6281 -0.6245 -0.6245 -0.4491 -0.4491 -0.3489 -0.3489 -0.3303 -0.3303 -0.3071 -0.3071 -0.0956 -0.0956 -0.0913 -0.0913 -0.0204 -0.0204 0.0226 0.0226 0.0418 0.0418 0.0533 0.0533 0.2674 0.2674 0.2906 0.2906 0.4224 0.4224 0.4527 0.4527 0.8206 0.8206 0.8534 0.8534 1.7608 1.7608 1.7900 1.7900 6.5942 6.5942 6.7969 6.7969 7.4910 7.4910 7.6648 7.6648 7.8393 7.8393 7.9545 7.9545 8.1780 8.1780 8.3198 8.3198 8.5430 8.5430 8.7081 8.7081 9.4457 9.4457 9.6424 9.6424 10.1919 10.1919 10.1978 10.1978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4082-0.3085 ( 12028 PWs) bands (ev): -21.2897 -21.2897 -21.1665 -21.1665 -20.9825 -20.9825 -20.6954 -20.6954 -20.5967 -20.5967 -20.4394 -20.4394 -20.2805 -20.2805 -20.2794 -20.2794 -19.8447 -19.8447 -19.8307 -19.8307 -19.8253 -19.8253 -19.8151 -19.8151 -19.6863 -19.6863 -19.6779 -19.6779 -19.1881 -19.1881 -19.1843 -19.1843 -6.9676 -6.9676 -6.8291 -6.8291 -6.5826 -6.5826 -6.0807 -6.0807 -4.9508 -4.9508 -4.1317 -4.1317 -3.5338 -3.5338 -3.4658 -3.4658 -3.3874 -3.3874 -3.2851 -3.2851 -3.1951 -3.1951 -3.0822 -3.0822 -2.9483 -2.9483 -2.9025 -2.9025 -2.6368 -2.6368 -2.4668 -2.4668 -2.4031 -2.4031 -2.2504 -2.2504 -2.0011 -2.0011 -1.9531 -1.9531 -1.7917 -1.7917 -1.6962 -1.6962 -1.5960 -1.5960 -1.4756 -1.4756 -1.4558 -1.4558 -1.2434 -1.2434 -1.1480 -1.1480 -1.0306 -1.0306 -0.9631 -0.9631 -0.9159 -0.9159 -0.7995 -0.7995 -0.7487 -0.7487 -0.6387 -0.6387 -0.6085 -0.6085 -0.4590 -0.4590 -0.3866 -0.3866 -0.3380 -0.3380 -0.2950 -0.2950 -0.1293 -0.1293 -0.1023 -0.1023 -0.0442 -0.0442 0.0386 0.0386 0.0423 0.0423 0.1123 0.1123 0.2662 0.2662 0.2860 0.2860 0.4329 0.4329 0.4437 0.4437 0.7290 0.7290 0.9479 0.9479 1.6946 1.6946 1.8612 1.8612 6.3803 6.3803 7.1812 7.1812 7.4948 7.4948 7.6388 7.6388 7.7665 7.7665 7.9011 7.9011 8.1166 8.1166 8.2139 8.2139 8.6017 8.6017 8.7031 8.7031 9.4039 9.4039 9.8145 9.8145 10.0862 10.0862 10.3186 10.3186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 12038 PWs) bands (ev): -21.3039 -21.3039 -21.1809 -21.1809 -20.9516 -20.9516 -20.6472 -20.6472 -20.6376 -20.6376 -20.4465 -20.4465 -20.3458 -20.3458 -20.3129 -20.3129 -19.8423 -19.8423 -19.8353 -19.8353 -19.8192 -19.8192 -19.8051 -19.8051 -19.6407 -19.6407 -19.6382 -19.6382 -19.1869 -19.1869 -19.1854 -19.1854 -6.9713 -6.9713 -6.6600 -6.6600 -6.6357 -6.6357 -5.8374 -5.8374 -5.0606 -5.0606 -4.1222 -4.1222 -3.9627 -3.9627 -3.6961 -3.6961 -3.2681 -3.2681 -3.2121 -3.2121 -3.1313 -3.1313 -3.0900 -3.0900 -2.7385 -2.7385 -2.6423 -2.6423 -2.4950 -2.4950 -2.3811 -2.3811 -2.2221 -2.2221 -2.1083 -2.1083 -2.0941 -2.0941 -2.0105 -2.0105 -1.8355 -1.8355 -1.7726 -1.7726 -1.6399 -1.6399 -1.4028 -1.4028 -1.3771 -1.3771 -1.1696 -1.1696 -1.1216 -1.1216 -1.1070 -1.1070 -1.0050 -1.0050 -0.8805 -0.8805 -0.8611 -0.8611 -0.8471 -0.8471 -0.7772 -0.7772 -0.6690 -0.6690 -0.6366 -0.6366 -0.4345 -0.4345 -0.2721 -0.2721 -0.2659 -0.2659 -0.2349 -0.2349 -0.1606 -0.1606 -0.1135 -0.1135 0.0089 0.0089 0.0330 0.0330 0.0944 0.0944 0.1436 0.1436 0.2123 0.2123 0.3872 0.3872 0.4413 0.4413 0.5910 0.5910 1.0186 1.0186 1.6335 1.6335 1.6806 1.6806 6.4848 6.4848 7.2831 7.2831 7.3958 7.3958 7.4743 7.4743 7.6542 7.6542 7.9498 7.9498 8.1569 8.1569 8.7068 8.7068 8.8608 8.8608 9.1047 9.1047 9.3466 9.3466 9.6386 9.6386 10.0810 10.0810 10.3964 10.3964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1434 ( 12054 PWs) bands (ev): -21.2817 -21.2817 -21.2243 -21.2243 -20.8850 -20.8850 -20.7622 -20.7622 -20.5454 -20.5454 -20.4763 -20.4763 -20.3336 -20.3336 -20.3181 -20.3181 -19.8403 -19.8403 -19.8339 -19.8339 -19.8181 -19.8181 -19.8093 -19.8093 -19.6402 -19.6402 -19.6389 -19.6389 -19.1866 -19.1866 -19.1858 -19.1858 -6.9392 -6.9392 -6.8360 -6.8360 -6.3729 -6.3729 -6.0443 -6.0443 -4.8261 -4.8261 -4.4254 -4.4254 -3.7715 -3.7715 -3.6880 -3.6880 -3.2820 -3.2820 -3.2119 -3.2119 -3.1621 -3.1621 -3.1043 -3.1043 -2.7272 -2.7272 -2.6730 -2.6730 -2.4689 -2.4689 -2.4122 -2.4122 -2.2105 -2.2105 -2.1556 -2.1556 -2.0466 -2.0466 -1.9718 -1.9718 -1.7929 -1.7929 -1.7760 -1.7760 -1.6451 -1.6451 -1.5393 -1.5393 -1.2765 -1.2765 -1.1743 -1.1743 -1.0964 -1.0964 -1.0430 -1.0430 -1.0156 -1.0156 -0.9263 -0.9263 -0.8699 -0.8699 -0.8250 -0.8250 -0.7844 -0.7844 -0.7276 -0.7276 -0.5882 -0.5882 -0.4945 -0.4945 -0.3155 -0.3155 -0.2829 -0.2829 -0.1726 -0.1726 -0.1514 -0.1514 -0.0853 -0.0853 0.0052 0.0052 0.0256 0.0256 0.0373 0.0373 0.1879 0.1879 0.2103 0.2103 0.4029 0.4029 0.4283 0.4283 0.6935 0.6935 0.9051 0.9051 1.6539 1.6539 1.6796 1.6796 6.6530 6.6530 7.0392 7.0392 7.4718 7.4718 7.5355 7.5355 7.6357 7.6357 7.8212 7.8212 8.2254 8.2254 8.4293 8.4293 9.0775 9.0775 9.1713 9.1713 9.4248 9.4248 9.6418 9.6418 10.1344 10.1344 10.2959 10.2959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2041-0.0826 ( 12042 PWs) bands (ev): -21.2597 -21.2597 -21.2074 -21.2074 -20.8748 -20.8748 -20.7747 -20.7747 -20.5327 -20.5327 -20.4858 -20.4858 -20.3315 -20.3315 -20.3200 -20.3200 -19.8507 -19.8507 -19.8358 -19.8358 -19.8213 -19.8213 -19.8120 -19.8120 -19.6565 -19.6565 -19.6549 -19.6549 -19.1894 -19.1894 -19.1864 -19.1864 -6.9107 -6.9107 -6.7853 -6.7853 -6.3860 -6.3860 -6.0795 -6.0795 -4.7902 -4.7902 -4.5448 -4.5448 -3.7760 -3.7760 -3.6905 -3.6905 -3.2967 -3.2967 -3.2249 -3.2249 -3.1029 -3.1029 -3.0669 -3.0669 -2.8109 -2.8109 -2.7104 -2.7104 -2.4705 -2.4705 -2.4437 -2.4437 -2.2823 -2.2823 -2.1501 -2.1501 -2.0541 -2.0541 -1.9296 -1.9296 -1.8454 -1.8454 -1.6997 -1.6997 -1.6561 -1.6561 -1.5398 -1.5398 -1.3506 -1.3506 -1.1963 -1.1963 -1.0740 -1.0740 -1.0578 -1.0578 -0.9511 -0.9511 -0.8877 -0.8877 -0.8639 -0.8639 -0.7360 -0.7360 -0.6961 -0.6961 -0.6314 -0.6314 -0.6181 -0.6181 -0.4774 -0.4774 -0.3797 -0.3797 -0.3199 -0.3199 -0.1579 -0.1579 -0.1052 -0.1052 -0.0750 -0.0750 -0.0156 -0.0156 0.0208 0.0208 0.0858 0.0858 0.1142 0.1142 0.1634 0.1634 0.4227 0.4227 0.4518 0.4518 0.7828 0.7828 0.9268 0.9268 1.6579 1.6579 1.6924 1.6924 6.7287 6.7287 7.0449 7.0449 7.3675 7.3675 7.4829 7.4829 7.6339 7.6339 8.0016 8.0016 8.1740 8.1740 8.3401 8.3401 9.0042 9.0042 9.1355 9.1355 9.3697 9.3697 9.5344 9.5344 10.1416 10.1416 10.2454 10.2454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2041 0.0608 ( 12045 PWs) bands (ev): -21.2823 -21.2823 -21.1623 -21.1623 -20.9489 -20.9489 -20.6582 -20.6582 -20.6296 -20.6296 -20.4455 -20.4455 -20.3452 -20.3452 -20.3146 -20.3146 -19.8505 -19.8505 -19.8383 -19.8383 -19.8240 -19.8240 -19.8073 -19.8073 -19.6569 -19.6569 -19.6544 -19.6544 -19.1882 -19.1882 -19.1876 -19.1876 -6.9283 -6.9283 -6.6530 -6.6530 -6.6101 -6.6101 -5.8840 -5.8840 -5.0802 -5.0802 -4.2009 -4.2009 -3.9462 -3.9462 -3.7055 -3.7055 -3.2567 -3.2567 -3.2147 -3.2147 -3.1032 -3.1032 -3.0545 -3.0545 -2.8183 -2.8183 -2.6748 -2.6748 -2.4956 -2.4956 -2.4321 -2.4321 -2.2650 -2.2650 -2.1871 -2.1871 -2.0775 -2.0775 -1.9459 -1.9459 -1.8297 -1.8297 -1.7603 -1.7603 -1.6106 -1.6106 -1.5335 -1.5335 -1.2807 -1.2807 -1.1599 -1.1599 -1.1506 -1.1506 -1.0352 -1.0352 -0.9846 -0.9846 -0.8991 -0.8991 -0.8460 -0.8460 -0.7431 -0.7431 -0.7070 -0.7070 -0.6820 -0.6820 -0.6036 -0.6036 -0.4430 -0.4430 -0.3955 -0.3955 -0.2839 -0.2839 -0.1724 -0.1724 -0.1016 -0.1016 -0.0843 -0.0843 -0.0543 -0.0543 0.0752 0.0752 0.1044 0.1044 0.1189 0.1189 0.1440 0.1440 0.4133 0.4133 0.4577 0.4577 0.7430 0.7430 0.9763 0.9763 1.6330 1.6330 1.7105 1.7105 6.5752 6.5752 7.1701 7.1701 7.3711 7.3711 7.5013 7.5013 7.7584 7.7584 7.9401 7.9401 8.0835 8.0835 8.5626 8.5626 8.8456 8.8456 9.0953 9.0953 9.2666 9.2666 9.5698 9.5698 10.1259 10.1259 10.3391 10.3391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2041-0.2260 ( 12038 PWs) bands (ev): -21.2621 -21.2621 -21.2028 -21.2028 -20.8915 -20.8915 -20.7503 -20.7503 -20.5597 -20.5597 -20.4656 -20.4656 -20.3363 -20.3363 -20.3183 -20.3183 -19.8493 -19.8493 -19.8385 -19.8385 -19.8216 -19.8216 -19.8103 -19.8103 -19.6562 -19.6562 -19.6552 -19.6552 -19.1893 -19.1893 -19.1865 -19.1865 -6.8935 -6.8935 -6.8158 -6.8158 -6.3723 -6.3723 -6.0627 -6.0627 -4.9223 -4.9223 -4.3792 -4.3792 -3.8430 -3.8430 -3.6919 -3.6919 -3.2598 -3.2598 -3.2048 -3.2048 -3.1562 -3.1562 -3.0526 -3.0526 -2.8271 -2.8271 -2.6505 -2.6505 -2.5069 -2.5069 -2.4398 -2.4398 -2.2483 -2.2483 -2.2023 -2.2023 -2.1137 -2.1137 -1.8953 -1.8953 -1.7927 -1.7927 -1.7576 -1.7576 -1.6786 -1.6786 -1.4482 -1.4482 -1.3451 -1.3451 -1.1961 -1.1961 -1.1027 -1.1027 -1.0362 -1.0362 -0.9600 -0.9600 -0.8964 -0.8964 -0.8210 -0.8210 -0.7508 -0.7508 -0.6859 -0.6859 -0.6714 -0.6714 -0.6262 -0.6262 -0.5149 -0.5149 -0.3713 -0.3713 -0.3061 -0.3061 -0.1456 -0.1456 -0.1355 -0.1355 -0.0819 -0.0819 -0.0349 -0.0349 0.0641 0.0641 0.0872 0.0872 0.1169 0.1169 0.1686 0.1686 0.4271 0.4271 0.4441 0.4441 0.8054 0.8054 0.9102 0.9102 1.6214 1.6214 1.7323 1.7323 6.7329 6.7329 7.1060 7.1060 7.3155 7.3155 7.4859 7.4859 7.6661 7.6661 7.9027 7.9027 8.0296 8.0296 8.5968 8.5968 8.9951 8.9951 9.1117 9.1117 9.2144 9.2144 9.5925 9.5925 10.1651 10.1651 10.3342 10.3342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4082-0.1651 ( 12010 PWs) bands (ev): -21.2334 -21.2334 -21.1552 -21.1552 -20.9133 -20.9133 -20.7243 -20.7243 -20.5823 -20.5823 -20.4543 -20.4543 -20.3412 -20.3412 -20.3176 -20.3176 -19.8600 -19.8600 -19.8482 -19.8482 -19.8317 -19.8317 -19.8166 -19.8166 -19.6778 -19.6778 -19.6769 -19.6769 -19.1941 -19.1941 -19.1892 -19.1892 -6.8403 -6.8403 -6.7329 -6.7329 -6.4291 -6.4291 -6.0563 -6.0563 -5.0443 -5.0443 -4.3745 -4.3745 -3.9072 -3.9072 -3.7139 -3.7139 -3.2567 -3.2567 -3.1823 -3.1823 -3.1169 -3.1169 -2.9623 -2.9623 -2.8827 -2.8827 -2.7620 -2.7620 -2.5170 -2.5170 -2.4729 -2.4729 -2.3177 -2.3177 -2.2546 -2.2546 -2.1323 -2.1323 -1.9599 -1.9599 -1.7961 -1.7961 -1.6310 -1.6310 -1.6047 -1.6047 -1.5355 -1.5355 -1.3162 -1.3162 -1.2391 -1.2391 -1.1466 -1.1466 -1.0537 -1.0537 -0.9034 -0.9034 -0.8276 -0.8276 -0.7660 -0.7660 -0.7559 -0.7559 -0.6833 -0.6833 -0.6313 -0.6313 -0.5760 -0.5760 -0.3875 -0.3875 -0.3519 -0.3519 -0.2985 -0.2985 -0.1816 -0.1816 -0.1428 -0.1428 -0.0735 -0.0735 -0.0356 -0.0356 0.0538 0.0538 0.0756 0.0756 0.2034 0.2034 0.2145 0.2145 0.4269 0.4269 0.4389 0.4389 0.7956 0.7956 1.0171 1.0171 1.6162 1.6162 1.7514 1.7514 6.6763 6.6763 7.1661 7.1661 7.3689 7.3689 7.5628 7.5628 7.6926 7.6926 7.8596 7.8596 8.0892 8.0892 8.5411 8.5411 8.6619 8.6619 8.9431 8.9431 9.2195 9.2195 9.4642 9.4642 10.1831 10.1831 10.3406 10.3406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4082-0.0217 ( 12016 PWs) bands (ev): -21.2122 -21.2122 -21.1887 -21.1887 -20.8468 -20.8468 -20.8053 -20.8053 -20.5169 -20.5169 -20.4993 -20.4993 -20.3281 -20.3281 -20.3243 -20.3243 -19.8597 -19.8597 -19.8482 -19.8482 -19.8284 -19.8284 -19.8201 -19.8201 -19.6780 -19.6780 -19.6769 -19.6769 -19.1926 -19.1926 -19.1908 -19.1908 -6.8252 -6.8252 -6.7658 -6.7658 -6.3216 -6.3216 -6.1899 -6.1899 -4.7721 -4.7721 -4.6909 -4.6909 -3.7765 -3.7765 -3.7311 -3.7311 -3.2812 -3.2812 -3.2225 -3.2225 -3.0578 -3.0578 -2.9880 -2.9880 -2.8662 -2.8662 -2.7928 -2.7928 -2.5333 -2.5333 -2.5123 -2.5123 -2.2861 -2.2861 -2.2107 -2.2107 -2.0730 -2.0730 -1.9592 -1.9592 -1.7300 -1.7300 -1.6994 -1.6994 -1.6650 -1.6650 -1.5416 -1.5416 -1.3346 -1.3346 -1.2723 -1.2723 -1.1018 -1.1018 -1.0163 -1.0163 -0.9014 -0.9014 -0.8845 -0.8845 -0.8099 -0.8099 -0.7467 -0.7467 -0.6620 -0.6620 -0.6402 -0.6402 -0.5043 -0.5043 -0.4025 -0.4025 -0.3440 -0.3440 -0.3203 -0.3203 -0.1778 -0.1778 -0.1411 -0.1411 -0.0457 -0.0457 -0.0087 -0.0087 0.0099 0.0099 0.0731 0.0731 0.1976 0.1976 0.2182 0.2182 0.4198 0.4198 0.4469 0.4469 0.8811 0.8811 0.9367 0.9367 1.6658 1.6658 1.6921 1.6921 6.8095 6.8095 6.8693 6.8693 7.4563 7.4563 7.5721 7.5721 7.7153 7.7153 8.0264 8.0264 8.1352 8.1352 8.3584 8.3584 8.7897 8.7897 8.9383 8.9383 9.2071 9.2071 9.3779 9.3779 10.2048 10.2048 10.2517 10.2517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4082-0.3085 ( 12034 PWs) bands (ev): -21.2423 -21.2423 -21.1353 -21.1353 -20.9395 -20.9395 -20.6874 -20.6874 -20.6096 -20.6096 -20.4468 -20.4468 -20.3443 -20.3443 -20.3166 -20.3166 -19.8591 -19.8591 -19.8490 -19.8490 -19.8332 -19.8332 -19.8154 -19.8154 -19.6783 -19.6783 -19.6763 -19.6763 -19.1933 -19.1933 -19.1901 -19.1901 -6.8540 -6.8540 -6.6675 -6.6675 -6.5282 -6.5282 -5.9820 -5.9820 -5.1010 -5.1010 -4.3241 -4.3241 -3.9271 -3.9271 -3.7240 -3.7240 -3.2280 -3.2280 -3.2144 -3.2144 -3.0941 -3.0941 -2.9653 -2.9653 -2.8696 -2.8696 -2.7682 -2.7682 -2.5658 -2.5658 -2.4517 -2.4517 -2.2973 -2.2973 -2.2580 -2.2580 -2.1088 -2.1088 -1.9517 -1.9517 -1.8214 -1.8214 -1.6949 -1.6949 -1.5898 -1.5898 -1.5186 -1.5186 -1.2788 -1.2788 -1.2464 -1.2464 -1.1074 -1.1074 -1.0509 -1.0509 -0.9855 -0.9855 -0.8068 -0.8068 -0.7923 -0.7923 -0.7548 -0.7548 -0.7004 -0.7004 -0.6168 -0.6168 -0.4994 -0.4994 -0.4227 -0.4227 -0.3524 -0.3524 -0.3140 -0.3140 -0.1747 -0.1747 -0.1479 -0.1479 -0.0648 -0.0648 -0.0349 -0.0349 0.0419 0.0419 0.0897 0.0897 0.1966 0.1966 0.2164 0.2164 0.4253 0.4253 0.4414 0.4414 0.8092 0.8092 1.0167 1.0167 1.6166 1.6166 1.7427 1.7427 6.6222 6.6222 7.1151 7.1151 7.4273 7.4273 7.6038 7.6038 7.7234 7.7234 7.9805 7.9805 8.1050 8.1050 8.4030 8.4030 8.5930 8.5930 8.9927 8.9927 9.2547 9.2547 9.4124 9.4124 10.1808 10.1808 10.3330 10.3330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 12060 PWs) bands (ev): -21.1912 -21.1912 -21.1352 -21.1352 -20.8490 -20.8490 -20.7470 -20.7470 -20.5953 -20.5953 -20.4914 -20.4914 -20.4403 -20.4403 -20.3804 -20.3804 -19.8608 -19.8608 -19.8567 -19.8567 -19.8106 -19.8106 -19.8049 -19.8049 -19.6440 -19.6440 -19.6426 -19.6426 -19.1927 -19.1927 -19.1920 -19.1920 -6.6676 -6.6676 -6.5528 -6.5528 -6.2010 -6.2010 -5.6078 -5.6078 -5.5470 -5.5470 -4.9375 -4.9375 -3.8797 -3.8797 -3.7860 -3.7860 -3.2675 -3.2675 -3.2530 -3.2530 -3.1501 -3.1501 -3.1341 -3.1341 -2.6495 -2.6495 -2.6448 -2.6448 -2.3551 -2.3551 -2.2570 -2.2570 -2.1849 -2.1849 -2.0877 -2.0877 -1.9592 -1.9592 -1.9164 -1.9164 -1.7007 -1.7007 -1.5998 -1.5998 -1.4752 -1.4752 -1.3889 -1.3889 -1.3705 -1.3705 -1.2388 -1.2388 -1.2121 -1.2121 -1.1766 -1.1766 -1.1142 -1.1142 -1.0363 -1.0363 -0.9323 -0.9323 -0.8979 -0.8979 -0.8377 -0.8377 -0.8038 -0.8038 -0.5599 -0.5599 -0.4351 -0.4351 -0.2567 -0.2567 -0.2444 -0.2444 -0.2210 -0.2210 -0.1835 -0.1835 -0.1291 -0.1291 -0.1194 -0.1194 -0.0259 -0.0259 0.0490 0.0490 0.0808 0.0808 0.0956 0.0956 0.3939 0.3939 0.4144 0.4144 1.0321 1.0321 1.1824 1.1824 1.4114 1.4114 1.4721 1.4721 6.5441 6.5441 6.9039 6.9039 7.5741 7.5741 7.6484 7.6484 7.8595 7.8595 8.0622 8.0622 8.2497 8.2497 8.3663 8.3663 9.1265 9.1265 9.2828 9.2828 9.3250 9.3250 9.5333 9.5333 9.6648 9.6648 10.0579 10.0579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1434 ( 12067 PWs) bands (ev): -21.1790 -21.1790 -21.1513 -21.1513 -20.8259 -20.8259 -20.7771 -20.7771 -20.5641 -20.5641 -20.5130 -20.5130 -20.4263 -20.4263 -20.3953 -20.3953 -19.8554 -19.8554 -19.8516 -19.8516 -19.8136 -19.8136 -19.8098 -19.8098 -19.6439 -19.6439 -19.6432 -19.6432 -19.1925 -19.1925 -19.1922 -19.1922 -6.6469 -6.6469 -6.5927 -6.5927 -6.1012 -6.1012 -5.8720 -5.8720 -5.2719 -5.2719 -5.0310 -5.0310 -3.8616 -3.8616 -3.8081 -3.8081 -3.2719 -3.2719 -3.2467 -3.2467 -3.1413 -3.1413 -3.1226 -3.1226 -2.7008 -2.7008 -2.6886 -2.6886 -2.2927 -2.2927 -2.2432 -2.2432 -2.1580 -2.1580 -2.0919 -2.0919 -1.9508 -1.9508 -1.9311 -1.9311 -1.6360 -1.6360 -1.5660 -1.5660 -1.4878 -1.4878 -1.4679 -1.4679 -1.3631 -1.3631 -1.2478 -1.2478 -1.2209 -1.2209 -1.1913 -1.1913 -1.1219 -1.1219 -1.0481 -1.0481 -0.9439 -0.9439 -0.9055 -0.9055 -0.8267 -0.8267 -0.6908 -0.6908 -0.6423 -0.6423 -0.5247 -0.5247 -0.2549 -0.2549 -0.2456 -0.2456 -0.1894 -0.1894 -0.1764 -0.1764 -0.1106 -0.1106 -0.1036 -0.1036 -0.0037 -0.0037 0.0333 0.0333 0.0919 0.0919 0.1073 0.1073 0.3986 0.3986 0.4088 0.4088 1.0623 1.0623 1.1377 1.1377 1.4264 1.4264 1.4576 1.4576 6.6873 6.6873 6.9214 6.9214 7.3492 7.3492 7.5171 7.5171 7.9261 7.9261 8.0315 8.0315 8.2939 8.2939 8.3996 8.3996 9.2190 9.2190 9.3046 9.3046 9.3370 9.3370 9.4596 9.4596 9.8106 9.8106 9.9935 9.9935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2041-0.0826 ( 12062 PWs) bands (ev): -21.1587 -21.1587 -21.1332 -21.1332 -20.8188 -20.8188 -20.7786 -20.7786 -20.5573 -20.5573 -20.5231 -20.5231 -20.4193 -20.4193 -20.3968 -20.3968 -19.8633 -19.8633 -19.8559 -19.8559 -19.8179 -19.8179 -19.8136 -19.8136 -19.6615 -19.6615 -19.6613 -19.6613 -19.1950 -19.1950 -19.1938 -19.1938 -6.6240 -6.6240 -6.5655 -6.5655 -6.1036 -6.1036 -5.9213 -5.9213 -5.2451 -5.2451 -5.0890 -5.0890 -3.8518 -3.8518 -3.8143 -3.8143 -3.2536 -3.2536 -3.2238 -3.2238 -3.1359 -3.1359 -3.0774 -3.0774 -2.7376 -2.7376 -2.6809 -2.6809 -2.3836 -2.3836 -2.2688 -2.2688 -2.1843 -2.1843 -2.0848 -2.0848 -2.0245 -2.0245 -1.9987 -1.9987 -1.6501 -1.6501 -1.6088 -1.6088 -1.5587 -1.5587 -1.3964 -1.3964 -1.3854 -1.3854 -1.2735 -1.2735 -1.1993 -1.1993 -1.1220 -1.1220 -1.0625 -1.0625 -0.9659 -0.9659 -0.8247 -0.8247 -0.7893 -0.7893 -0.7553 -0.7553 -0.6488 -0.6488 -0.6204 -0.6204 -0.5362 -0.5362 -0.3246 -0.3246 -0.2977 -0.2977 -0.1814 -0.1814 -0.1477 -0.1477 -0.0917 -0.0917 -0.0790 -0.0790 -0.0588 -0.0588 -0.0282 -0.0282 0.0564 0.0564 0.0787 0.0787 0.4244 0.4244 0.4369 0.4369 1.0911 1.0911 1.1278 1.1278 1.4426 1.4426 1.4622 1.4622 6.8360 6.8360 7.0256 7.0256 7.4155 7.4155 7.4916 7.4916 7.6667 7.6667 8.1374 8.1374 8.1861 8.1861 8.3311 8.3311 9.0148 9.0148 9.2495 9.2495 9.3573 9.3573 9.5031 9.5031 9.8734 9.8734 10.0371 10.0371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2041 0.0608 ( 12052 PWs) bands (ev): -21.1710 -21.1710 -21.1166 -21.1166 -20.8459 -20.8459 -20.7436 -20.7436 -20.5956 -20.5956 -20.4922 -20.4922 -20.4372 -20.4372 -20.3817 -20.3817 -19.8660 -19.8660 -19.8599 -19.8599 -19.8176 -19.8176 -19.8098 -19.8098 -19.6621 -19.6621 -19.6600 -19.6600 -19.1946 -19.1946 -19.1942 -19.1942 -6.6431 -6.6431 -6.5281 -6.5281 -6.2128 -6.2128 -5.6534 -5.6534 -5.5436 -5.5436 -4.9725 -4.9725 -3.8620 -3.8620 -3.7808 -3.7808 -3.2570 -3.2570 -3.2073 -3.2073 -3.1730 -3.1730 -3.0799 -3.0799 -2.7120 -2.7120 -2.6438 -2.6438 -2.3946 -2.3946 -2.3037 -2.3037 -2.1926 -2.1926 -2.1303 -2.1303 -2.0658 -2.0658 -1.9535 -1.9535 -1.7129 -1.7129 -1.5707 -1.5707 -1.5475 -1.5475 -1.4041 -1.4041 -1.3322 -1.3322 -1.1856 -1.1856 -1.1703 -1.1703 -1.0770 -1.0770 -1.0399 -1.0399 -0.9750 -0.9750 -0.9312 -0.9312 -0.8699 -0.8699 -0.7843 -0.7843 -0.7711 -0.7711 -0.5297 -0.5297 -0.4354 -0.4354 -0.3644 -0.3644 -0.2787 -0.2787 -0.1895 -0.1895 -0.1156 -0.1156 -0.0945 -0.0945 -0.0732 -0.0732 -0.0524 -0.0524 -0.0145 -0.0145 0.0127 0.0127 0.0768 0.0768 0.4191 0.4191 0.4388 0.4388 1.0588 1.0588 1.1833 1.1833 1.4282 1.4282 1.4584 1.4584 6.7739 6.7739 6.9912 6.9912 7.4835 7.4835 7.5780 7.5780 7.6757 7.6757 8.1151 8.1151 8.1517 8.1517 8.3679 8.3679 9.0163 9.0163 9.1952 9.1952 9.3865 9.3865 9.5193 9.5193 9.7688 9.7688 10.0688 10.0688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2041-0.2260 ( 12063 PWs) bands (ev): -21.1599 -21.1599 -21.1316 -21.1316 -20.8265 -20.8265 -20.7686 -20.7686 -20.5726 -20.5726 -20.5059 -20.5059 -20.4278 -20.4278 -20.3929 -20.3929 -19.8611 -19.8611 -19.8571 -19.8571 -19.8191 -19.8191 -19.8137 -19.8137 -19.6622 -19.6622 -19.6603 -19.6603 -19.1950 -19.1950 -19.1938 -19.1938 -6.6276 -6.6276 -6.5631 -6.5631 -6.1305 -6.1305 -5.8547 -5.8547 -5.3467 -5.3467 -5.0329 -5.0329 -3.8628 -3.8628 -3.7779 -3.7779 -3.2642 -3.2642 -3.2258 -3.2258 -3.1432 -3.1432 -3.0728 -3.0728 -2.7413 -2.7413 -2.6681 -2.6681 -2.3664 -2.3664 -2.2925 -2.2925 -2.1880 -2.1880 -2.1109 -2.1109 -2.0750 -2.0750 -1.9390 -1.9390 -1.7125 -1.7125 -1.5692 -1.5692 -1.4903 -1.4903 -1.4467 -1.4467 -1.3522 -1.3522 -1.2752 -1.2752 -1.1829 -1.1829 -1.0598 -1.0598 -1.0252 -1.0252 -0.9867 -0.9867 -0.8904 -0.8904 -0.8298 -0.8298 -0.7911 -0.7911 -0.7198 -0.7198 -0.5815 -0.5815 -0.5162 -0.5162 -0.3250 -0.3250 -0.2854 -0.2854 -0.1787 -0.1787 -0.1266 -0.1266 -0.0861 -0.0861 -0.0728 -0.0728 -0.0386 -0.0386 -0.0154 -0.0154 0.0330 0.0330 0.0756 0.0756 0.4249 0.4249 0.4336 0.4336 1.0535 1.0535 1.1765 1.1765 1.4238 1.4238 1.4665 1.4665 6.8790 6.8790 7.0308 7.0308 7.3745 7.3745 7.4598 7.4598 7.7069 7.7069 8.0877 8.0877 8.1817 8.1817 8.2895 8.2895 9.0959 9.0959 9.2150 9.2150 9.3866 9.3866 9.5321 9.5321 9.8519 9.8519 10.0527 10.0527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4082-0.1651 ( 12045 PWs) bands (ev): -21.1297 -21.1297 -21.0931 -21.0931 -20.8313 -20.8313 -20.7531 -20.7531 -20.5848 -20.5848 -20.5013 -20.5013 -20.4282 -20.4282 -20.3883 -20.3883 -19.8688 -19.8688 -19.8641 -19.8641 -19.8341 -19.8341 -19.8258 -19.8258 -19.6868 -19.6868 -19.6839 -19.6839 -19.1997 -19.1997 -19.1976 -19.1976 -6.5972 -6.5972 -6.5071 -6.5071 -6.1801 -6.1801 -5.8285 -5.8285 -5.4484 -5.4484 -5.0588 -5.0588 -3.8457 -3.8457 -3.7674 -3.7674 -3.2605 -3.2605 -3.2082 -3.2082 -3.0586 -3.0586 -2.9488 -2.9488 -2.8050 -2.8050 -2.6909 -2.6909 -2.4372 -2.4372 -2.3984 -2.3984 -2.2995 -2.2995 -2.2541 -2.2541 -2.0907 -2.0907 -1.9824 -1.9824 -1.7133 -1.7133 -1.5676 -1.5676 -1.4888 -1.4888 -1.4118 -1.4118 -1.3329 -1.3329 -1.2251 -1.2251 -1.1703 -1.1703 -0.9981 -0.9981 -0.9709 -0.9709 -0.8802 -0.8802 -0.8625 -0.8625 -0.8104 -0.8104 -0.7511 -0.7511 -0.6705 -0.6705 -0.5321 -0.5321 -0.4256 -0.4256 -0.3797 -0.3797 -0.3452 -0.3452 -0.2409 -0.2409 -0.1723 -0.1723 -0.1066 -0.1066 -0.0888 -0.0888 -0.0150 -0.0150 0.0172 0.0172 0.1178 0.1178 0.1368 0.1368 0.4365 0.4365 0.4405 0.4405 1.0666 1.0666 1.1742 1.1742 1.3991 1.3991 1.4688 1.4688 7.0614 7.0614 7.2265 7.2265 7.3236 7.3236 7.3952 7.3952 7.7537 7.7537 8.0183 8.0183 8.1567 8.1567 8.3318 8.3318 8.7789 8.7789 9.0208 9.0208 9.2428 9.2428 9.6031 9.6031 9.8467 9.8467 10.1632 10.1632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4082-0.0217 ( 12023 PWs) bands (ev): -21.1185 -21.1185 -21.1069 -21.1069 -20.8035 -20.8035 -20.7861 -20.7861 -20.5483 -20.5483 -20.5356 -20.5356 -20.4098 -20.4098 -20.4018 -20.4018 -19.8692 -19.8692 -19.8622 -19.8622 -19.8327 -19.8327 -19.8273 -19.8273 -19.6860 -19.6860 -19.6855 -19.6855 -19.1990 -19.1990 -19.1983 -19.1983 -6.5708 -6.5708 -6.5414 -6.5414 -6.0814 -6.0814 -6.0034 -6.0034 -5.2334 -5.2334 -5.1779 -5.1779 -3.8383 -3.8383 -3.8182 -3.8182 -3.2320 -3.2320 -3.2121 -3.2121 -3.0516 -3.0516 -2.9356 -2.9356 -2.8076 -2.8076 -2.7151 -2.7151 -2.4970 -2.4970 -2.4447 -2.4447 -2.1652 -2.1652 -2.1464 -2.1464 -2.0980 -2.0980 -2.0833 -2.0833 -1.6366 -1.6366 -1.6221 -1.6221 -1.4978 -1.4978 -1.3706 -1.3706 -1.3549 -1.3549 -1.3165 -1.3165 -1.1904 -1.1904 -0.9946 -0.9946 -0.9536 -0.9536 -0.8869 -0.8869 -0.8122 -0.8122 -0.7855 -0.7855 -0.7098 -0.7098 -0.6279 -0.6279 -0.5639 -0.5639 -0.5439 -0.5439 -0.3627 -0.3627 -0.3532 -0.3532 -0.2222 -0.2222 -0.1827 -0.1827 -0.0964 -0.0964 -0.0914 -0.0914 -0.0077 -0.0077 0.0313 0.0313 0.1149 0.1149 0.1363 0.1363 0.4319 0.4319 0.4432 0.4432 1.0921 1.0921 1.1473 1.1473 1.4183 1.4183 1.4505 1.4505 7.0477 7.0477 7.2614 7.2614 7.3621 7.3621 7.4235 7.4235 7.5403 7.5403 7.9667 7.9667 8.3484 8.3484 8.5256 8.5256 8.6812 8.6812 8.9674 8.9674 9.3297 9.3297 9.3872 9.3872 9.9926 9.9926 10.0642 10.0642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4082-0.3085 ( 12025 PWs) bands (ev): -21.1347 -21.1347 -21.0861 -21.0861 -20.8400 -20.8400 -20.7421 -20.7421 -20.5941 -20.5941 -20.4961 -20.4961 -20.4316 -20.4316 -20.3845 -20.3845 -19.8704 -19.8704 -19.8643 -19.8643 -19.8347 -19.8347 -19.8243 -19.8243 -19.6867 -19.6867 -19.6837 -19.6837 -19.1993 -19.1993 -19.1980 -19.1980 -6.6024 -6.6024 -6.4915 -6.4915 -6.2164 -6.2164 -5.7495 -5.7495 -5.5222 -5.5222 -5.0383 -5.0383 -3.8369 -3.8369 -3.7772 -3.7772 -3.2494 -3.2494 -3.2056 -3.2056 -3.0746 -3.0746 -2.9495 -2.9495 -2.7945 -2.7945 -2.6894 -2.6894 -2.4611 -2.4611 -2.4139 -2.4139 -2.2666 -2.2666 -2.2431 -2.2431 -2.0987 -2.0987 -1.9853 -1.9853 -1.7296 -1.7296 -1.5795 -1.5795 -1.4714 -1.4714 -1.4180 -1.4180 -1.3585 -1.3585 -1.1623 -1.1623 -1.0938 -1.0938 -1.0438 -1.0438 -0.9929 -0.9929 -0.8932 -0.8932 -0.8548 -0.8548 -0.7995 -0.7995 -0.7702 -0.7702 -0.7239 -0.7239 -0.5043 -0.5043 -0.4340 -0.4340 -0.3799 -0.3799 -0.3523 -0.3523 -0.2219 -0.2219 -0.1776 -0.1776 -0.0938 -0.0938 -0.0818 -0.0818 -0.0159 -0.0159 0.0205 0.0205 0.1117 0.1117 0.1330 0.1330 0.4326 0.4326 0.4405 0.4405 1.0561 1.0561 1.2014 1.2014 1.3968 1.3968 1.4565 1.4565 7.1056 7.1056 7.1616 7.1616 7.3060 7.3060 7.4151 7.4151 7.6672 7.6672 8.0614 8.0614 8.2887 8.2887 8.3850 8.3850 8.7166 8.7166 8.9708 8.9708 9.2666 9.2666 9.5754 9.5754 9.8363 9.8363 10.1424 10.1424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.5221 ev ! total energy = -850.95053775 Ry Harris-Foulkes estimate = -850.95053775 Ry estimated scf accuracy < 5.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -478.47383595 Ry hartree contribution = 317.18471235 Ry xc contribution = -193.24014742 Ry ewald contribution = -496.42126673 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Ge3F8.save init_run : 15.89s CPU 8.98s WALL ( 1 calls) electrons : 376.10s CPU 244.78s WALL ( 1 calls) Called by init_run: wfcinit : 14.44s CPU 7.97s WALL ( 1 calls) potinit : 0.36s CPU 0.32s WALL ( 1 calls) Called by electrons: c_bands : 306.01s CPU 208.41s WALL ( 11 calls) sum_band : 68.20s CPU 35.34s WALL ( 11 calls) v_of_rho : 0.43s CPU 0.21s WALL ( 12 calls) v_h : 0.05s CPU 0.02s WALL ( 12 calls) v_xc : 0.38s CPU 0.20s WALL ( 12 calls) newd : 1.01s CPU 0.56s WALL ( 12 calls) mix_rho : 0.25s CPU 0.15s WALL ( 11 calls) Called by c_bands: init_us_2 : 1.13s CPU 0.57s WALL ( 552 calls) cegterg : 297.79s CPU 204.02s WALL ( 264 calls) Called by sum_band: sum_band:bec : 2.37s CPU 1.21s WALL ( 264 calls) addusdens : 0.64s CPU 0.41s WALL ( 11 calls) Called by *egterg: h_psi : 213.89s CPU 130.14s WALL ( 857 calls) s_psi : 15.62s CPU 11.36s WALL ( 857 calls) g_psi : 0.42s CPU 0.31s WALL ( 569 calls) cdiaghg : 34.86s CPU 33.18s WALL ( 833 calls) cegterg:over : 11.59s CPU 11.52s WALL ( 569 calls) cegterg:upda : 12.09s CPU 9.41s WALL ( 569 calls) cegterg:last : 3.90s CPU 3.85s WALL ( 264 calls) cdiaghg:chol : 2.07s CPU 2.07s WALL ( 833 calls) cdiaghg:inve : 1.64s CPU 1.59s WALL ( 833 calls) cdiaghg:para : 2.86s CPU 2.85s WALL ( 1666 calls) Called by h_psi: h_psi:vloc : 176.40s CPU 104.15s WALL ( 857 calls) h_psi:vnl : 35.90s CPU 25.01s WALL ( 857 calls) add_vuspsi : 16.52s CPU 11.55s WALL ( 857 calls) General routines calbec : 31.18s CPU 19.49s WALL ( 1121 calls) fft : 0.93s CPU 0.51s WALL ( 356 calls) ffts : 0.10s CPU 0.06s WALL ( 92 calls) fftw : 212.58s CPU 121.07s WALL ( 560544 calls) interpolate : 0.25s CPU 0.13s WALL ( 92 calls) Parallel routines fft_scatter : 87.51s CPU 54.40s WALL ( 560992 calls) PWSCF : 6m39.94s CPU 4m25.63s WALL This run was terminated on: 19:44:21 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=