Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:32:24 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 36 processors 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 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 87 72 20 3461 2598 394 Max 88 73 21 3464 2614 397 Sum 3141 2601 739 124647 93819 14235 bravais-lattice index = 14 lattice parameter (alat) = 11.1618 a.u. unit-cell volume = 1265.7754 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.161787 celldm(2)= 1.000000 celldm(3)= 0.931201 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.210986 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.210986 0.977489 0.000000 ) a(3) = ( 0.000000 0.000000 0.931201 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.215845 -0.000000 ) b(2) = ( 0.000000 1.023029 -0.000000 ) b(3) = ( 0.000000 0.000000 1.073882 ) 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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) Na 9.00 22.98980 Na( 1.00) Zn 12.00 65.40900 Zn( 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4656007 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4656007 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2684704), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5369408), wk = 0.0156250 k( 4) = ( 0.0000000 0.2557573 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2557573 0.2684704), wk = 0.0625000 k( 6) = ( 0.0000000 0.2557573 -0.5369408), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5115147 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5115147 0.2684704), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5115147 -0.5369408), wk = 0.0156250 k( 10) = ( 0.2500000 0.0539613 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0539613 0.2684704), wk = 0.0625000 k( 12) = ( 0.2500000 0.0539613 -0.5369408), wk = 0.0312500 k( 13) = ( 0.2500000 0.3097186 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.3097186 0.2684704), wk = 0.0625000 k( 15) = ( 0.2500000 0.3097186 -0.5369408), wk = 0.0312500 k( 16) = ( 0.2500000 -0.4575534 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4575534 0.2684704), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4575534 -0.5369408), wk = 0.0312500 k( 19) = ( 0.2500000 -0.2017961 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.2017961 0.2684704), wk = 0.0625000 k( 21) = ( 0.2500000 -0.2017961 -0.5369408), wk = 0.0312500 k( 22) = ( -0.5000000 -0.1079225 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.1079225 0.2684704), wk = 0.0312500 k( 24) = ( -0.5000000 -0.1079225 -0.5369408), wk = 0.0156250 k( 25) = ( -0.5000000 0.1478348 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.1478348 0.2684704), wk = 0.0625000 k( 27) = ( -0.5000000 0.1478348 -0.5369408), wk = 0.0312500 k( 28) = ( -0.5000000 -0.6194372 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.6194372 0.2684704), wk = 0.0312500 k( 30) = ( -0.5000000 -0.6194372 -0.5369408), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 10) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0625000 k( 12) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 15) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 21) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 22) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 25) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0625000 k( 27) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 124647 G-vectors FFT dimensions: ( 64, 64, 60) Smooth grid: 93819 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.83 Mb ( 666, 82) NL pseudopotentials 0.77 Mb ( 333, 152) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.03 Mb ( 3463) G-vector shells 0.01 Mb ( 1718) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.33 Mb ( 666, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.38 Mb ( 152, 2, 82) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 67.96659, renormalised to 68.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 63.3 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.15E-04, avg # of iterations = 3.0 total cpu time spent up to now is 23.0 secs total energy = -709.54676831 Ry Harris-Foulkes estimate = -709.67841354 Ry estimated scf accuracy < 0.21454932 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-04, avg # of iterations = 3.6 total cpu time spent up to now is 33.6 secs total energy = -709.59432259 Ry Harris-Foulkes estimate = -709.64035836 Ry estimated scf accuracy < 0.08483275 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 2.3 total cpu time spent up to now is 42.9 secs total energy = -709.61282798 Ry Harris-Foulkes estimate = -709.61570258 Ry estimated scf accuracy < 0.00530921 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.81E-06, avg # of iterations = 4.4 total cpu time spent up to now is 53.7 secs total energy = -709.61400757 Ry Harris-Foulkes estimate = -709.61511766 Ry estimated scf accuracy < 0.00243753 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-06, avg # of iterations = 3.4 total cpu time spent up to now is 63.4 secs total energy = -709.61451314 Ry Harris-Foulkes estimate = -709.61461933 Ry estimated scf accuracy < 0.00023337 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-07, avg # of iterations = 2.1 total cpu time spent up to now is 71.6 secs total energy = -709.61456401 Ry Harris-Foulkes estimate = -709.61456572 Ry estimated scf accuracy < 0.00000524 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-09, avg # of iterations = 3.0 total cpu time spent up to now is 81.8 secs total energy = -709.61456588 Ry Harris-Foulkes estimate = -709.61456580 Ry estimated scf accuracy < 0.00000009 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 3.0 total cpu time spent up to now is 92.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11751 PWs) bands (ev): -48.0073 -48.0073 -48.0037 -48.0037 -48.0029 -48.0029 -48.0027 -48.0027 -20.0617 -20.0617 -20.0614 -20.0614 -20.0609 -20.0609 -20.0382 -20.0382 -19.8968 -19.8968 -19.8878 -19.8878 -19.8875 -19.8875 -19.8812 -19.8812 -19.8766 -19.8766 -19.8619 -19.8619 -19.8608 -19.8608 -19.8512 -19.8512 -4.9511 -4.9511 -3.2359 -3.2359 -3.2295 -3.2295 -3.0219 -3.0219 -3.0038 -3.0038 -2.8865 -2.8865 -2.7086 -2.7086 -2.6192 -2.6192 -2.5645 -2.5645 -2.5312 -2.5312 -2.4359 -2.4359 -2.3890 -2.3890 0.6727 0.6727 2.0347 2.0347 3.3340 3.3340 3.4794 3.4794 3.5202 3.5202 3.9914 3.9914 4.3560 4.3560 4.7400 4.7400 4.8060 4.8060 7.0586 7.0586 7.2719 7.2719 8.2593 8.2593 9.3771 9.3771 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 0.3967 0.3967 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 0.2685 ( 11735 PWs) bands (ev): -48.0068 -48.0068 -48.0042 -48.0042 -48.0029 -48.0029 -48.0027 -48.0027 -20.0623 -20.0623 -20.0618 -20.0618 -20.0576 -20.0576 -20.0414 -20.0414 -19.8948 -19.8948 -19.8934 -19.8934 -19.8884 -19.8884 -19.8763 -19.8763 -19.8730 -19.8730 -19.8662 -19.8662 -19.8586 -19.8586 -19.8526 -19.8526 -4.7534 -4.7534 -3.6403 -3.6403 -3.1283 -3.1283 -2.9838 -2.9838 -2.9416 -2.9416 -2.8645 -2.8645 -2.6483 -2.6483 -2.5837 -2.5837 -2.5607 -2.5607 -2.5034 -2.5034 -2.4711 -2.4711 -2.3928 -2.3928 0.7614 0.7614 1.1341 1.1341 2.8947 2.8947 3.2198 3.2198 3.6661 3.6661 3.6858 3.6858 4.8781 4.8781 5.6603 5.6603 6.0111 6.0111 6.8218 6.8218 7.6674 7.6674 7.9091 7.9091 8.4085 8.4086 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 0.0000 0.0000 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 0.0000-0.5369 ( 11744 PWs) bands (ev): -48.0055 -48.0055 -48.0055 -48.0055 -48.0028 -48.0028 -48.0028 -48.0028 -20.0626 -20.0626 -20.0626 -20.0626 -20.0494 -20.0494 -20.0494 -20.0494 -19.8961 -19.8961 -19.8961 -19.8961 -19.8792 -19.8792 -19.8792 -19.8792 -19.8710 -19.8710 -19.8710 -19.8710 -19.8552 -19.8552 -19.8552 -19.8552 -4.2453 -4.2453 -4.2453 -4.2453 -2.9597 -2.9597 -2.9597 -2.9597 -2.8871 -2.8871 -2.8871 -2.8871 -2.6301 -2.6301 -2.6301 -2.6301 -2.5787 -2.5787 -2.5787 -2.5787 -2.3900 -2.3900 -2.3900 -2.3900 0.7834 0.7834 0.7834 0.7834 2.5344 2.5344 2.5344 2.5344 3.8871 3.8871 3.8871 3.8871 5.4630 5.4630 5.4630 5.4630 7.2148 7.2148 7.2148 7.2148 8.1743 8.1743 8.1864 8.1867 8.1901 8.1901 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 0.0000 0.0000 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 0.2558-0.0000 ( 11732 PWs) bands (ev): -48.0070 -48.0070 -48.0043 -48.0043 -48.0032 -48.0032 -48.0021 -48.0021 -20.0648 -20.0648 -20.0612 -20.0612 -20.0560 -20.0560 -20.0405 -20.0405 -19.8961 -19.8961 -19.8879 -19.8879 -19.8868 -19.8868 -19.8844 -19.8844 -19.8732 -19.8732 -19.8649 -19.8649 -19.8582 -19.8582 -19.8523 -19.8523 -4.8653 -4.8653 -3.4227 -3.4227 -3.2299 -3.2299 -3.0200 -3.0200 -2.9965 -2.9965 -2.8696 -2.8696 -2.6911 -2.6911 -2.6181 -2.6181 -2.5491 -2.5491 -2.4993 -2.4993 -2.4340 -2.4340 -2.3720 -2.3720 0.8177 0.8177 2.1765 2.1765 2.4639 2.4639 3.0050 3.0050 3.4666 3.4666 3.6568 3.6568 4.3738 4.3738 5.6879 5.6879 6.1245 6.1245 7.3536 7.3536 7.6680 7.6680 7.9764 7.9764 8.3343 8.3343 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 0.1509 0.1509 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 0.2558 0.2685 ( 11733 PWs) bands (ev): -48.0065 -48.0065 -48.0045 -48.0045 -48.0032 -48.0032 -48.0023 -48.0023 -20.0639 -20.0639 -20.0601 -20.0601 -20.0561 -20.0561 -20.0434 -20.0434 -19.8946 -19.8946 -19.8925 -19.8925 -19.8871 -19.8871 -19.8788 -19.8788 -19.8725 -19.8725 -19.8673 -19.8673 -19.8578 -19.8578 -19.8526 -19.8526 -4.6797 -4.6797 -3.7055 -3.7055 -3.1282 -3.1282 -2.9830 -2.9830 -2.9459 -2.9459 -2.8529 -2.8529 -2.6446 -2.6446 -2.5852 -2.5852 -2.5651 -2.5651 -2.4988 -2.4988 -2.4610 -2.4610 -2.3709 -2.3709 0.5567 0.5567 1.1261 1.1261 2.6186 2.6186 3.0665 3.0665 3.6410 3.6410 3.9278 3.9278 5.4777 5.4777 5.7940 5.7940 5.9091 5.9091 6.6924 6.6924 7.3815 7.3815 8.0905 8.0905 8.6145 8.6145 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 0.0000 0.0000 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 0.2558-0.5369 ( 11718 PWs) bands (ev): -48.0054 -48.0054 -48.0054 -48.0054 -48.0029 -48.0029 -48.0029 -48.0029 -20.0618 -20.0618 -20.0618 -20.0618 -20.0505 -20.0505 -20.0504 -20.0504 -19.8953 -19.8953 -19.8944 -19.8944 -19.8808 -19.8808 -19.8795 -19.8795 -19.8732 -19.8732 -19.8697 -19.8697 -19.8555 -19.8555 -19.8541 -19.8541 -4.2171 -4.2171 -4.2170 -4.2170 -2.9598 -2.9598 -2.9579 -2.9579 -2.8849 -2.8849 -2.8831 -2.8831 -2.6307 -2.6307 -2.6287 -2.6287 -2.5785 -2.5785 -2.5784 -2.5784 -2.3686 -2.3686 -2.3661 -2.3661 0.4302 0.4302 0.4320 0.4320 3.0369 3.0369 3.0593 3.0593 3.6414 3.6414 3.6709 3.6709 5.4994 5.4994 5.5177 5.5177 6.8874 6.8874 6.9092 6.9092 7.6281 7.6281 7.6410 7.6410 9.0721 9.0725 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 0.0000 0.0000 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 = 0.0000-0.5115 0.0000 ( 11720 PWs) bands (ev): -48.0065 -48.0065 -48.0050 -48.0050 -48.0032 -48.0032 -48.0018 -48.0018 -20.0659 -20.0659 -20.0612 -20.0612 -20.0517 -20.0517 -20.0438 -20.0438 -19.8943 -19.8943 -19.8907 -19.8907 -19.8864 -19.8864 -19.8839 -19.8839 -19.8708 -19.8708 -19.8672 -19.8672 -19.8560 -19.8560 -19.8542 -19.8542 -4.7626 -4.7626 -3.5926 -3.5926 -3.2299 -3.2299 -3.0203 -3.0203 -2.9943 -2.9943 -2.8627 -2.8627 -2.6838 -2.6838 -2.6174 -2.6174 -2.5464 -2.5464 -2.4729 -2.4729 -2.4316 -2.4316 -2.3473 -2.3473 1.1100 1.1100 1.7933 1.7933 2.3966 2.3966 2.7889 2.7889 3.2626 3.2626 3.2626 3.2626 4.5244 4.5244 6.6861 6.6861 7.3947 7.3947 7.3970 7.3970 7.5685 7.5685 8.3731 8.3731 8.6838 8.6838 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 0.0000 0.0000 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 = 0.0000-0.5115 0.2685 ( 11726 PWs) bands (ev): -48.0061 -48.0061 -48.0049 -48.0049 -48.0033 -48.0033 -48.0022 -48.0022 -20.0644 -20.0644 -20.0599 -20.0599 -20.0531 -20.0531 -20.0464 -20.0464 -19.8945 -19.8945 -19.8911 -19.8911 -19.8860 -19.8860 -19.8806 -19.8806 -19.8732 -19.8732 -19.8678 -19.8678 -19.8573 -19.8573 -19.8525 -19.8525 -4.5931 -4.5931 -3.7824 -3.7824 -3.1281 -3.1281 -2.9823 -2.9823 -2.9490 -2.9490 -2.8438 -2.8438 -2.6411 -2.6411 -2.5872 -2.5872 -2.5672 -2.5672 -2.4959 -2.4959 -2.4520 -2.4520 -2.3498 -2.3498 0.6327 0.6327 0.7017 0.7017 2.7628 2.7628 3.3123 3.3123 3.3930 3.3930 3.6611 3.6611 5.6813 5.6813 5.7560 5.7560 6.2259 6.2259 7.0119 7.0119 7.1017 7.1017 8.4934 8.4934 8.8246 8.8247 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 0.0000 0.0000 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 = 0.0000-0.5115-0.5369 ( 11740 PWs) bands (ev): -48.0053 -48.0053 -48.0053 -48.0053 -48.0029 -48.0029 -48.0029 -48.0029 -20.0607 -20.0607 -20.0607 -20.0607 -20.0518 -20.0518 -20.0518 -20.0518 -19.8933 -19.8933 -19.8933 -19.8933 -19.8817 -19.8817 -19.8817 -19.8817 -19.8717 -19.8717 -19.8717 -19.8717 -19.8545 -19.8545 -19.8545 -19.8545 -4.1882 -4.1882 -4.1882 -4.1882 -2.9582 -2.9582 -2.9582 -2.9582 -2.8807 -2.8807 -2.8807 -2.8807 -2.6293 -2.6293 -2.6293 -2.6293 -2.5782 -2.5782 -2.5782 -2.5782 -2.3407 -2.3407 -2.3407 -2.3407 0.1515 0.1515 0.1515 0.1515 3.3268 3.3268 3.3268 3.3268 3.9056 3.9056 3.9056 3.9056 5.0766 5.0766 5.0766 5.0766 6.1887 6.1887 6.1887 6.1887 8.9342 8.9342 8.9342 8.9342 9.4516 9.4516 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0540-0.0000 ( 11732 PWs) bands (ev): -48.0070 -48.0070 -48.0043 -48.0043 -48.0032 -48.0032 -48.0021 -48.0021 -20.0648 -20.0648 -20.0612 -20.0612 -20.0560 -20.0560 -20.0405 -20.0405 -19.8961 -19.8961 -19.8879 -19.8879 -19.8868 -19.8868 -19.8844 -19.8844 -19.8732 -19.8732 -19.8649 -19.8649 -19.8582 -19.8582 -19.8523 -19.8523 -4.8653 -4.8653 -3.4227 -3.4227 -3.2299 -3.2299 -3.0200 -3.0200 -2.9965 -2.9965 -2.8696 -2.8696 -2.6911 -2.6911 -2.6181 -2.6181 -2.5491 -2.5491 -2.4993 -2.4993 -2.4340 -2.4340 -2.3720 -2.3720 0.8177 0.8177 2.1765 2.1765 2.4639 2.4639 3.0050 3.0050 3.4666 3.4666 3.6568 3.6568 4.3738 4.3738 5.6879 5.6879 6.1245 6.1245 7.3536 7.3536 7.6680 7.6680 7.9764 7.9764 8.3343 8.3343 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 0.1509 0.1509 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0540 0.2685 ( 11733 PWs) bands (ev): -48.0065 -48.0065 -48.0045 -48.0045 -48.0032 -48.0032 -48.0023 -48.0023 -20.0639 -20.0639 -20.0601 -20.0601 -20.0561 -20.0561 -20.0434 -20.0434 -19.8946 -19.8946 -19.8925 -19.8925 -19.8871 -19.8871 -19.8788 -19.8788 -19.8725 -19.8725 -19.8673 -19.8673 -19.8578 -19.8578 -19.8526 -19.8526 -4.6797 -4.6797 -3.7055 -3.7055 -3.1282 -3.1282 -2.9830 -2.9830 -2.9459 -2.9459 -2.8529 -2.8529 -2.6446 -2.6446 -2.5852 -2.5852 -2.5651 -2.5651 -2.4988 -2.4988 -2.4610 -2.4610 -2.3709 -2.3709 0.5567 0.5567 1.1261 1.1261 2.6186 2.6186 3.0665 3.0665 3.6410 3.6410 3.9278 3.9278 5.4777 5.4777 5.7940 5.7940 5.9091 5.9091 6.6924 6.6924 7.3815 7.3815 8.0905 8.0905 8.6144 8.6144 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0540-0.5369 ( 11718 PWs) bands (ev): -48.0054 -48.0054 -48.0054 -48.0054 -48.0029 -48.0029 -48.0029 -48.0029 -20.0618 -20.0618 -20.0618 -20.0618 -20.0505 -20.0505 -20.0504 -20.0504 -19.8953 -19.8953 -19.8944 -19.8944 -19.8808 -19.8808 -19.8795 -19.8795 -19.8732 -19.8732 -19.8697 -19.8697 -19.8555 -19.8555 -19.8541 -19.8541 -4.2171 -4.2171 -4.2170 -4.2170 -2.9598 -2.9598 -2.9579 -2.9579 -2.8849 -2.8849 -2.8831 -2.8831 -2.6307 -2.6307 -2.6287 -2.6287 -2.5785 -2.5785 -2.5784 -2.5784 -2.3686 -2.3686 -2.3661 -2.3661 0.4302 0.4302 0.4320 0.4320 3.0369 3.0369 3.0593 3.0593 3.6414 3.6414 3.6709 3.6709 5.4994 5.4994 5.5177 5.5177 6.8874 6.8874 6.9092 6.9092 7.6281 7.6281 7.6410 7.6410 9.0708 9.0723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3097-0.0000 ( 11726 PWs) bands (ev): -48.0066 -48.0066 -48.0042 -48.0042 -48.0041 -48.0041 -48.0017 -48.0017 -20.0666 -20.0666 -20.0591 -20.0591 -20.0540 -20.0540 -20.0429 -20.0429 -19.8945 -19.8945 -19.8908 -19.8908 -19.8865 -19.8865 -19.8840 -19.8840 -19.8704 -19.8704 -19.8648 -19.8648 -19.8610 -19.8610 -19.8516 -19.8516 -4.7670 -4.7670 -3.5897 -3.5897 -3.2298 -3.2298 -3.0201 -3.0201 -2.9941 -2.9941 -2.8607 -2.8607 -2.6830 -2.6830 -2.6173 -2.6173 -2.5459 -2.5459 -2.4687 -2.4687 -2.4313 -2.4313 -2.3414 -2.3414 1.1225 1.1225 1.9041 1.9041 2.0967 2.0967 2.3697 2.3697 3.3282 3.3282 4.2178 4.2178 4.6032 4.6032 6.4686 6.4686 6.5746 6.5746 6.9902 6.9902 7.6583 7.6583 8.3294 8.3294 8.4320 8.4320 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3097 0.2685 ( 11732 PWs) bands (ev): -48.0063 -48.0063 -48.0044 -48.0044 -48.0038 -48.0038 -48.0020 -48.0020 -20.0649 -20.0649 -20.0575 -20.0575 -20.0557 -20.0557 -20.0457 -20.0457 -19.8944 -19.8944 -19.8912 -19.8912 -19.8864 -19.8864 -19.8805 -19.8805 -19.8719 -19.8719 -19.8684 -19.8684 -19.8584 -19.8584 -19.8517 -19.8517 -4.5966 -4.5966 -3.7802 -3.7802 -3.1282 -3.1282 -2.9823 -2.9823 -2.9493 -2.9493 -2.8435 -2.8435 -2.6409 -2.6409 -2.5880 -2.5880 -2.5680 -2.5680 -2.4959 -2.4959 -2.4562 -2.4562 -2.3379 -2.3379 0.6520 0.6520 0.7804 0.7804 2.2002 2.2002 3.3938 3.3938 3.5537 3.5537 3.9095 3.9095 5.8816 5.8816 6.1471 6.1471 6.4297 6.4297 6.6828 6.6828 6.8691 6.8691 7.6704 7.6704 8.6944 8.6944 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3097-0.5369 ( 11716 PWs) bands (ev): -48.0053 -48.0053 -48.0053 -48.0053 -48.0029 -48.0029 -48.0029 -48.0029 -20.0608 -20.0608 -20.0608 -20.0608 -20.0517 -20.0517 -20.0517 -20.0517 -19.8933 -19.8933 -19.8933 -19.8933 -19.8818 -19.8818 -19.8818 -19.8818 -19.8716 -19.8716 -19.8716 -19.8716 -19.8543 -19.8543 -19.8543 -19.8543 -4.1891 -4.1891 -4.1891 -4.1891 -2.9581 -2.9581 -2.9581 -2.9581 -2.8809 -2.8809 -2.8809 -2.8809 -2.6292 -2.6292 -2.6292 -2.6292 -2.5781 -2.5781 -2.5781 -2.5781 -2.3434 -2.3434 -2.3434 -2.3434 0.2028 0.2028 0.2028 0.2028 2.9948 2.9948 2.9948 2.9948 3.8796 3.8796 3.8796 3.8796 5.7516 5.7516 5.7516 5.7516 6.3741 6.3741 6.3741 6.3741 8.0153 8.0153 8.0153 8.0153 9.3344 9.3344 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4576 0.0000 ( 11726 PWs) bands (ev): -48.0061 -48.0061 -48.0050 -48.0050 -48.0039 -48.0039 -48.0015 -48.0015 -20.0674 -20.0674 -20.0579 -20.0579 -20.0518 -20.0518 -20.0459 -20.0459 -19.8948 -19.8948 -19.8902 -19.8902 -19.8858 -19.8858 -19.8825 -19.8825 -19.8748 -19.8748 -19.8647 -19.8647 -19.8586 -19.8586 -19.8521 -19.8521 -4.7731 -4.7731 -3.4755 -3.4755 -3.2309 -3.2309 -3.0211 -3.0211 -2.9965 -2.9965 -2.8595 -2.8595 -2.6875 -2.6875 -2.6169 -2.6169 -2.5455 -2.5455 -2.4689 -2.4689 -2.4302 -2.4302 -2.3418 -2.3418 0.5599 0.5599 1.6016 1.6016 2.3983 2.3983 2.7314 2.7314 3.4524 3.4524 4.0567 4.0567 4.7294 4.7294 6.6053 6.6053 6.7130 6.7130 6.7258 6.7258 7.1284 7.1284 8.2004 8.2004 8.3119 8.3119 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4576 0.2685 ( 11714 PWs) bands (ev): -48.0058 -48.0058 -48.0049 -48.0049 -48.0038 -48.0038 -48.0019 -48.0019 -20.0650 -20.0650 -20.0577 -20.0577 -20.0533 -20.0533 -20.0483 -20.0483 -19.8939 -19.8939 -19.8908 -19.8908 -19.8853 -19.8853 -19.8806 -19.8806 -19.8756 -19.8756 -19.8667 -19.8667 -19.8574 -19.8574 -19.8523 -19.8523 -4.6007 -4.6007 -3.7218 -3.7218 -3.1279 -3.1279 -2.9835 -2.9835 -2.9460 -2.9460 -2.8403 -2.8403 -2.6423 -2.6423 -2.5838 -2.5838 -2.5629 -2.5629 -2.4936 -2.4936 -2.4359 -2.4359 -2.3401 -2.3401 0.4238 0.4238 1.0232 1.0232 1.9355 1.9355 2.7400 2.7400 3.7513 3.7513 3.8826 3.8826 5.8116 5.8116 6.0281 6.0281 6.1452 6.1452 7.2471 7.2471 8.1714 8.1714 8.4929 8.4929 9.0263 9.0264 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4576-0.5369 ( 11688 PWs) bands (ev): -48.0053 -48.0053 -48.0053 -48.0053 -48.0030 -48.0030 -48.0030 -48.0030 -20.0599 -20.0599 -20.0599 -20.0599 -20.0528 -20.0528 -20.0527 -20.0527 -19.8939 -19.8939 -19.8915 -19.8915 -19.8824 -19.8824 -19.8794 -19.8794 -19.8733 -19.8733 -19.8731 -19.8731 -19.8544 -19.8544 -19.8536 -19.8536 -4.1781 -4.1781 -4.1781 -4.1781 -2.9599 -2.9599 -2.9580 -2.9580 -2.8792 -2.8792 -2.8771 -2.8771 -2.6309 -2.6309 -2.6290 -2.6290 -2.5784 -2.5784 -2.5783 -2.5783 -2.3232 -2.3232 -2.3214 -2.3214 0.3189 0.3189 0.3206 0.3206 2.6531 2.6531 2.6730 2.6730 3.1773 3.1773 3.2000 3.2000 6.2715 6.2715 6.2810 6.2810 7.1193 7.1193 7.1204 7.1204 8.8570 8.8570 8.8713 8.8713 9.3923 9.3929 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2018-0.0000 ( 11743 PWs) bands (ev): -48.0067 -48.0067 -48.0046 -48.0046 -48.0035 -48.0035 -48.0018 -48.0018 -20.0664 -20.0664 -20.0584 -20.0584 -20.0558 -20.0558 -20.0422 -20.0422 -19.8964 -19.8964 -19.8870 -19.8870 -19.8862 -19.8862 -19.8818 -19.8818 -19.8784 -19.8784 -19.8647 -19.8647 -19.8558 -19.8558 -19.8535 -19.8535 -4.8673 -4.8673 -3.2881 -3.2881 -3.2353 -3.2353 -3.0219 -3.0219 -3.0019 -3.0019 -2.8701 -2.8701 -2.7004 -2.7004 -2.6178 -2.6178 -2.5489 -2.5489 -2.5046 -2.5046 -2.4333 -2.4333 -2.3749 -2.3749 0.4018 0.4018 2.0802 2.0802 2.2030 2.2030 3.1331 3.1331 3.8217 3.8217 3.9289 3.9289 4.8135 4.8135 5.6650 5.6650 5.7325 5.7325 6.4960 6.4960 7.4468 7.4468 8.0655 8.0655 8.3390 8.3390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2018 0.2685 ( 11724 PWs) bands (ev): -48.0062 -48.0062 -48.0047 -48.0047 -48.0034 -48.0034 -48.0022 -48.0022 -20.0641 -20.0641 -20.0593 -20.0593 -20.0554 -20.0554 -20.0450 -20.0450 -19.8940 -19.8940 -19.8926 -19.8926 -19.8855 -19.8855 -19.8788 -19.8788 -19.8759 -19.8759 -19.8661 -19.8661 -19.8559 -19.8559 -19.8539 -19.8539 -4.6805 -4.6805 -3.6509 -3.6509 -3.1280 -3.1280 -2.9842 -2.9842 -2.9423 -2.9423 -2.8497 -2.8497 -2.6457 -2.6457 -2.5826 -2.5826 -2.5584 -2.5584 -2.4957 -2.4957 -2.4365 -2.4365 -2.3803 -2.3803 0.5161 0.5161 1.1279 1.1279 2.1645 2.1645 3.0841 3.0841 3.1621 3.1621 3.9811 3.9811 5.8044 5.8044 5.8856 5.8856 6.3790 6.3790 6.9574 6.9574 7.2359 7.2359 7.8096 7.8096 9.0285 9.0285 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2018-0.5369 ( 11706 PWs) bands (ev): -48.0053 -48.0053 -48.0053 -48.0053 -48.0029 -48.0029 -48.0029 -48.0029 -20.0612 -20.0612 -20.0612 -20.0612 -20.0514 -20.0514 -20.0512 -20.0512 -19.8957 -19.8957 -19.8930 -19.8930 -19.8790 -19.8790 -19.8789 -19.8789 -19.8756 -19.8756 -19.8709 -19.8709 -19.8555 -19.8555 -19.8534 -19.8534 -4.2062 -4.2062 -4.2060 -4.2060 -2.9615 -2.9615 -2.9578 -2.9578 -2.8831 -2.8831 -2.8793 -2.8793 -2.6324 -2.6324 -2.6285 -2.6285 -2.5787 -2.5787 -2.5786 -2.5786 -2.3507 -2.3507 -2.3464 -2.3464 0.6333 0.6333 0.6388 0.6388 2.2613 2.2613 2.2821 2.2821 3.4343 3.4343 3.4579 3.4579 6.0632 6.0632 6.0798 6.0798 7.2877 7.2877 7.2887 7.2887 8.2611 8.2611 8.2738 8.2738 9.3998 9.4006 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 0.0000 0.0000 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 =-0.5000-0.1079 0.0000 ( 11720 PWs) bands (ev): -48.0065 -48.0065 -48.0050 -48.0050 -48.0032 -48.0032 -48.0018 -48.0018 -20.0659 -20.0659 -20.0612 -20.0612 -20.0517 -20.0517 -20.0438 -20.0438 -19.8943 -19.8943 -19.8907 -19.8907 -19.8864 -19.8864 -19.8839 -19.8839 -19.8708 -19.8708 -19.8672 -19.8672 -19.8560 -19.8560 -19.8542 -19.8542 -4.7626 -4.7626 -3.5926 -3.5926 -3.2299 -3.2299 -3.0203 -3.0203 -2.9943 -2.9943 -2.8627 -2.8627 -2.6838 -2.6838 -2.6174 -2.6174 -2.5464 -2.5464 -2.4729 -2.4729 -2.4316 -2.4316 -2.3473 -2.3473 1.1100 1.1100 1.7933 1.7933 2.3966 2.3966 2.7889 2.7889 3.2626 3.2626 3.2626 3.2626 4.5244 4.5244 6.6861 6.6861 7.3947 7.3947 7.3970 7.3970 7.5685 7.5685 8.3731 8.3731 8.6838 8.6838 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 0.0000 0.0000 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 =-0.5000-0.1079 0.2685 ( 11726 PWs) bands (ev): -48.0061 -48.0061 -48.0049 -48.0049 -48.0033 -48.0033 -48.0022 -48.0022 -20.0644 -20.0644 -20.0599 -20.0599 -20.0531 -20.0531 -20.0464 -20.0464 -19.8945 -19.8945 -19.8911 -19.8911 -19.8860 -19.8860 -19.8806 -19.8806 -19.8732 -19.8732 -19.8678 -19.8678 -19.8573 -19.8573 -19.8525 -19.8525 -4.5931 -4.5931 -3.7824 -3.7824 -3.1281 -3.1281 -2.9823 -2.9823 -2.9490 -2.9490 -2.8438 -2.8438 -2.6411 -2.6411 -2.5872 -2.5872 -2.5672 -2.5672 -2.4959 -2.4959 -2.4520 -2.4520 -2.3498 -2.3498 0.6327 0.6327 0.7017 0.7017 2.7628 2.7628 3.3123 3.3123 3.3930 3.3930 3.6611 3.6611 5.6813 5.6813 5.7560 5.7560 6.2259 6.2259 7.0119 7.0119 7.1017 7.1017 8.4934 8.4934 8.8246 8.8247 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 0.0000 0.0000 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 =-0.5000-0.1079-0.5369 ( 11740 PWs) bands (ev): -48.0053 -48.0053 -48.0053 -48.0053 -48.0029 -48.0029 -48.0029 -48.0029 -20.0607 -20.0607 -20.0607 -20.0607 -20.0518 -20.0518 -20.0518 -20.0518 -19.8933 -19.8933 -19.8933 -19.8933 -19.8817 -19.8817 -19.8817 -19.8817 -19.8717 -19.8717 -19.8717 -19.8717 -19.8545 -19.8545 -19.8545 -19.8545 -4.1882 -4.1882 -4.1882 -4.1882 -2.9582 -2.9582 -2.9582 -2.9582 -2.8807 -2.8807 -2.8807 -2.8807 -2.6293 -2.6293 -2.6293 -2.6293 -2.5782 -2.5782 -2.5782 -2.5782 -2.3407 -2.3407 -2.3407 -2.3407 0.1515 0.1515 0.1515 0.1515 3.3268 3.3268 3.3268 3.3268 3.9056 3.9056 3.9056 3.9056 5.0766 5.0766 5.0766 5.0766 6.1887 6.1887 6.1887 6.1887 8.9342 8.9342 8.9342 8.9342 9.4516 9.4516 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 0.0000 0.0000 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 0.1478 0.0000 ( 11726 PWs) bands (ev): -48.0061 -48.0061 -48.0050 -48.0050 -48.0039 -48.0039 -48.0015 -48.0015 -20.0674 -20.0674 -20.0579 -20.0579 -20.0518 -20.0518 -20.0459 -20.0459 -19.8948 -19.8948 -19.8902 -19.8902 -19.8858 -19.8858 -19.8825 -19.8825 -19.8748 -19.8748 -19.8647 -19.8647 -19.8586 -19.8586 -19.8521 -19.8521 -4.7731 -4.7731 -3.4755 -3.4755 -3.2309 -3.2309 -3.0211 -3.0211 -2.9965 -2.9965 -2.8595 -2.8595 -2.6875 -2.6875 -2.6169 -2.6169 -2.5455 -2.5455 -2.4689 -2.4689 -2.4302 -2.4302 -2.3418 -2.3418 0.5599 0.5599 1.6016 1.6016 2.3983 2.3983 2.7314 2.7314 3.4524 3.4524 4.0567 4.0567 4.7294 4.7294 6.6053 6.6053 6.7130 6.7130 6.7258 6.7258 7.1284 7.1284 8.2004 8.2004 8.3119 8.3119 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 0.0000 0.0000 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 0.1478 0.2685 ( 11714 PWs) bands (ev): -48.0058 -48.0058 -48.0049 -48.0049 -48.0038 -48.0038 -48.0019 -48.0019 -20.0650 -20.0650 -20.0577 -20.0577 -20.0533 -20.0533 -20.0483 -20.0483 -19.8939 -19.8939 -19.8908 -19.8908 -19.8853 -19.8853 -19.8806 -19.8806 -19.8756 -19.8756 -19.8667 -19.8667 -19.8574 -19.8574 -19.8523 -19.8523 -4.6007 -4.6007 -3.7218 -3.7218 -3.1279 -3.1279 -2.9835 -2.9835 -2.9460 -2.9460 -2.8403 -2.8403 -2.6423 -2.6423 -2.5838 -2.5838 -2.5629 -2.5629 -2.4936 -2.4936 -2.4359 -2.4359 -2.3401 -2.3401 0.4238 0.4238 1.0232 1.0232 1.9355 1.9355 2.7400 2.7400 3.7513 3.7513 3.8826 3.8826 5.8116 5.8116 6.0281 6.0281 6.1452 6.1452 7.2471 7.2471 8.1714 8.1714 8.4929 8.4929 9.0263 9.0265 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 0.0000 0.0000 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 0.1478-0.5369 ( 11688 PWs) bands (ev): -48.0053 -48.0053 -48.0053 -48.0053 -48.0030 -48.0030 -48.0030 -48.0030 -20.0599 -20.0599 -20.0599 -20.0599 -20.0528 -20.0528 -20.0527 -20.0527 -19.8939 -19.8939 -19.8915 -19.8915 -19.8824 -19.8824 -19.8794 -19.8794 -19.8733 -19.8733 -19.8731 -19.8731 -19.8544 -19.8544 -19.8536 -19.8536 -4.1781 -4.1781 -4.1781 -4.1781 -2.9599 -2.9599 -2.9580 -2.9580 -2.8792 -2.8792 -2.8771 -2.8771 -2.6309 -2.6309 -2.6290 -2.6290 -2.5784 -2.5784 -2.5783 -2.5783 -2.3232 -2.3232 -2.3214 -2.3214 0.3189 0.3189 0.3206 0.3206 2.6531 2.6531 2.6730 2.6730 3.1773 3.1773 3.2000 3.2000 6.2715 6.2715 6.2810 6.2810 7.1193 7.1193 7.1204 7.1204 8.8570 8.8570 8.8713 8.8713 9.3929 9.3936 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 0.0000 0.0000 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 =-0.5000-0.6194 0.0000 ( 11708 PWs) bands (ev): -48.0053 -48.0053 -48.0051 -48.0051 -48.0049 -48.0049 -48.0013 -48.0013 -20.0683 -20.0683 -20.0541 -20.0541 -20.0511 -20.0511 -20.0498 -20.0498 -19.8952 -19.8952 -19.8894 -19.8894 -19.8853 -19.8853 -19.8810 -19.8810 -19.8777 -19.8777 -19.8630 -19.8630 -19.8607 -19.8607 -19.8510 -19.8510 -4.7816 -4.7816 -3.3426 -3.3426 -3.2349 -3.2349 -3.0225 -3.0225 -3.0010 -3.0010 -2.8566 -2.8566 -2.6939 -2.6939 -2.6165 -2.6165 -2.5448 -2.5448 -2.4652 -2.4652 -2.4286 -2.4286 -2.3356 -2.3356 0.1967 0.1967 1.2358 1.2358 2.4057 2.4057 3.1303 3.1303 3.6834 3.6834 4.5916 4.5916 4.6155 4.6155 5.6794 5.6794 6.3172 6.3172 6.4018 6.4018 7.7425 7.7425 8.5306 8.5306 8.8010 8.8011 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.6194 0.2685 ( 11718 PWs) bands (ev): -48.0053 -48.0053 -48.0051 -48.0051 -48.0043 -48.0043 -48.0018 -48.0018 -20.0654 -20.0654 -20.0547 -20.0547 -20.0527 -20.0527 -20.0520 -20.0520 -19.8930 -19.8930 -19.8909 -19.8909 -19.8844 -19.8844 -19.8813 -19.8813 -19.8769 -19.8769 -19.8662 -19.8662 -19.8575 -19.8575 -19.8521 -19.8521 -4.6067 -4.6067 -3.6624 -3.6624 -3.1277 -3.1277 -2.9848 -2.9848 -2.9430 -2.9430 -2.8365 -2.8365 -2.6435 -2.6435 -2.5817 -2.5817 -2.5577 -2.5577 -2.4918 -2.4918 -2.4132 -2.4132 -2.3314 -2.3314 0.3173 0.3173 1.1857 1.1857 1.5544 1.5544 2.7918 2.7918 3.1193 3.1193 3.7194 3.7194 5.8448 5.8448 6.9039 6.9039 7.1400 7.1400 7.1744 7.1744 7.8562 7.8562 8.8766 8.8766 8.9027 8.9027 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 0.0000 0.0000 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 =-0.5000-0.6194-0.5369 ( 11696 PWs) bands (ev): -48.0052 -48.0052 -48.0052 -48.0052 -48.0030 -48.0030 -48.0030 -48.0030 -20.0588 -20.0588 -20.0588 -20.0588 -20.0541 -20.0541 -20.0541 -20.0541 -19.8924 -19.8924 -19.8924 -19.8924 -19.8792 -19.8792 -19.8792 -19.8792 -19.8755 -19.8755 -19.8755 -19.8755 -19.8536 -19.8536 -19.8536 -19.8536 -4.1679 -4.1679 -4.1679 -4.1679 -2.9596 -2.9596 -2.9596 -2.9596 -2.8757 -2.8757 -2.8757 -2.8757 -2.6307 -2.6307 -2.6307 -2.6307 -2.5784 -2.5784 -2.5784 -2.5784 -2.3028 -2.3028 -2.3028 -2.3028 0.5357 0.5357 0.5357 0.5357 2.4004 2.4004 2.4004 2.4004 2.4564 2.4564 2.4564 2.4564 7.5828 7.5828 7.5828 7.5828 8.2057 8.2057 8.2057 8.2057 8.6963 8.6963 8.6963 8.6963 9.3928 9.3928 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 0.0000 0.0000 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 4.3503 ev ! total energy = -709.61456591 Ry Harris-Foulkes estimate = -709.61456591 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -527.24263650 Ry hartree contribution = 301.60786586 Ry xc contribution = -166.70590072 Ry ewald contribution = -317.27382049 Ry smearing contrib. (-TS) = -0.00007406 Ry convergence has been achieved in 8 iterations Writing output data file Na2ZnGe.save init_run : 3.31s CPU 3.42s WALL ( 1 calls) electrons : 86.65s CPU 87.53s WALL ( 1 calls) Called by init_run: wfcinit : 2.95s CPU 2.98s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 74.37s CPU 75.07s WALL ( 9 calls) sum_band : 11.60s CPU 11.70s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.05s CPU 0.05s WALL ( 9 calls) newd : 0.62s CPU 0.65s WALL ( 9 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.27s WALL ( 570 calls) cegterg : 71.39s CPU 72.03s WALL ( 270 calls) Called by sum_band: sum_band:bec : 0.82s CPU 0.83s WALL ( 270 calls) addusdens : 0.54s CPU 0.56s WALL ( 9 calls) Called by *egterg: h_psi : 49.44s CPU 49.91s WALL ( 1160 calls) s_psi : 2.68s CPU 2.71s WALL ( 1160 calls) g_psi : 0.14s CPU 0.14s WALL ( 860 calls) cdiaghg : 11.15s CPU 11.30s WALL ( 1100 calls) cegterg:over : 3.32s CPU 3.33s WALL ( 860 calls) cegterg:upda : 2.77s CPU 2.82s WALL ( 860 calls) cegterg:last : 1.06s CPU 1.10s WALL ( 270 calls) cdiaghg:chol : 0.58s CPU 0.66s WALL ( 1100 calls) cdiaghg:inve : 0.50s CPU 0.46s WALL ( 1100 calls) cdiaghg:para : 0.75s CPU 0.81s WALL ( 2200 calls) Called by h_psi: h_psi:vloc : 43.86s CPU 44.32s WALL ( 1160 calls) h_psi:vnl : 5.32s CPU 5.36s WALL ( 1160 calls) add_vuspsi : 2.65s CPU 2.67s WALL ( 1160 calls) General routines calbec : 3.64s CPU 3.68s WALL ( 1430 calls) fft : 0.12s CPU 0.11s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 49.62s CPU 49.99s WALL ( 274364 calls) interpolate : 0.06s CPU 0.05s WALL ( 72 calls) Parallel routines fft_scatter : 16.52s CPU 16.78s WALL ( 274709 calls) PWSCF : 1m35.64s CPU 1m39.21s WALL This run was terminated on: 18:34: 3 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=