Program PWSCF v.5.1.1 starts on 21Jul2015 at 5:32:33 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 19 5 1040 544 85 Max 32 20 6 1046 560 92 Sum 1449 951 283 50079 26391 4305 bravais-lattice index = 14 lattice parameter (alat) = 8.1391 a.u. unit-cell volume = 646.3129 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.139084 celldm(2)= 1.000000 celldm(3)= 1.205474 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.105745 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.105745 0.994393 0.000000 ) a(3) = ( 0.000000 0.000000 1.205474 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.106341 -0.000000 ) b(2) = ( 0.000000 1.005638 -0.000000 ) b(3) = ( 0.000000 0.000000 0.829549 ) PseudoPot. # 1 for Te read from file: /home/autes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 PseudoPot. # 2 for Zn read from file: /home/autes/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 Te 6.00 127.60000 Te( 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 ) ( 0.6027372 ) 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 ) ( 0.6027372 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.1659098), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3318196), wk = 0.0111111 k( 4) = ( 0.0000000 0.1676064 -0.0000000), wk = 0.0111111 k( 5) = ( 0.0000000 0.1676064 0.1659098), wk = 0.0222222 k( 6) = ( 0.0000000 0.1676064 0.3318196), wk = 0.0222222 k( 7) = ( 0.0000000 0.3352128 -0.0000000), wk = 0.0111111 k( 8) = ( 0.0000000 0.3352128 0.1659098), wk = 0.0222222 k( 9) = ( 0.0000000 0.3352128 0.3318196), wk = 0.0222222 k( 10) = ( 0.0000000 -0.5028191 0.0000000), wk = 0.0055556 k( 11) = ( 0.0000000 -0.5028191 0.1659098), wk = 0.0111111 k( 12) = ( 0.0000000 -0.5028191 0.3318196), wk = 0.0111111 k( 13) = ( 0.1666667 0.0177235 -0.0000000), wk = 0.0111111 k( 14) = ( 0.1666667 0.0177235 0.1659098), wk = 0.0222222 k( 15) = ( 0.1666667 0.0177235 0.3318196), wk = 0.0222222 k( 16) = ( 0.1666667 0.1853299 -0.0000000), wk = 0.0111111 k( 17) = ( 0.1666667 0.1853299 0.1659098), wk = 0.0222222 k( 18) = ( 0.1666667 0.1853299 0.3318196), wk = 0.0222222 k( 19) = ( 0.1666667 0.3529362 -0.0000000), wk = 0.0111111 k( 20) = ( 0.1666667 0.3529362 0.1659098), wk = 0.0222222 k( 21) = ( 0.1666667 0.3529362 0.3318196), wk = 0.0222222 k( 22) = ( 0.1666667 -0.4850957 0.0000000), wk = 0.0111111 k( 23) = ( 0.1666667 -0.4850957 0.1659098), wk = 0.0222222 k( 24) = ( 0.1666667 -0.4850957 0.3318196), wk = 0.0222222 k( 25) = ( 0.1666667 -0.3174893 0.0000000), wk = 0.0111111 k( 26) = ( 0.1666667 -0.3174893 0.1659098), wk = 0.0222222 k( 27) = ( 0.1666667 -0.3174893 0.3318196), wk = 0.0222222 k( 28) = ( 0.1666667 -0.1498829 -0.0000000), wk = 0.0111111 k( 29) = ( 0.1666667 -0.1498829 0.1659098), wk = 0.0222222 k( 30) = ( 0.1666667 -0.1498829 0.3318196), wk = 0.0222222 k( 31) = ( 0.3333333 0.0354470 -0.0000000), wk = 0.0111111 k( 32) = ( 0.3333333 0.0354470 0.1659098), wk = 0.0222222 k( 33) = ( 0.3333333 0.0354470 0.3318196), wk = 0.0222222 k( 34) = ( 0.3333333 0.2030533 -0.0000000), wk = 0.0111111 k( 35) = ( 0.3333333 0.2030533 0.1659098), wk = 0.0222222 k( 36) = ( 0.3333333 0.2030533 0.3318196), wk = 0.0222222 k( 37) = ( 0.3333333 0.3706597 -0.0000000), wk = 0.0111111 k( 38) = ( 0.3333333 0.3706597 0.1659098), wk = 0.0222222 k( 39) = ( 0.3333333 0.3706597 0.3318196), wk = 0.0222222 k( 40) = ( 0.3333333 -0.4673722 0.0000000), wk = 0.0111111 k( 41) = ( 0.3333333 -0.4673722 0.1659098), wk = 0.0222222 k( 42) = ( 0.3333333 -0.4673722 0.3318196), wk = 0.0222222 k( 43) = ( 0.3333333 -0.2997658 0.0000000), wk = 0.0111111 k( 44) = ( 0.3333333 -0.2997658 0.1659098), wk = 0.0222222 k( 45) = ( 0.3333333 -0.2997658 0.3318196), wk = 0.0222222 k( 46) = ( 0.3333333 -0.1321594 -0.0000000), wk = 0.0111111 k( 47) = ( 0.3333333 -0.1321594 0.1659098), wk = 0.0222222 k( 48) = ( 0.3333333 -0.1321594 0.3318196), wk = 0.0222222 k( 49) = ( -0.5000000 -0.0531704 0.0000000), wk = 0.0055556 k( 50) = ( -0.5000000 -0.0531704 0.1659098), wk = 0.0111111 k( 51) = ( -0.5000000 -0.0531704 0.3318196), wk = 0.0111111 k( 52) = ( -0.5000000 0.1144359 0.0000000), wk = 0.0111111 k( 53) = ( -0.5000000 0.1144359 0.1659098), wk = 0.0222222 k( 54) = ( -0.5000000 0.1144359 0.3318196), wk = 0.0222222 k( 55) = ( -0.5000000 0.2820423 0.0000000), wk = 0.0111111 k( 56) = ( -0.5000000 0.2820423 0.1659098), wk = 0.0222222 k( 57) = ( -0.5000000 0.2820423 0.3318196), wk = 0.0222222 k( 58) = ( -0.5000000 -0.5559896 0.0000000), wk = 0.0055556 k( 59) = ( -0.5000000 -0.5559896 0.1659098), wk = 0.0111111 k( 60) = ( -0.5000000 -0.5559896 0.3318196), wk = 0.0111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0111111 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0222222 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0111111 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0222222 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0222222 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0055556 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0111111 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0111111 k( 13) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0111111 k( 14) = ( 0.1666667 -0.0000000 0.2000000), wk = 0.0222222 k( 15) = ( 0.1666667 -0.0000000 0.4000000), wk = 0.0222222 k( 16) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0111111 k( 17) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0222222 k( 18) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0222222 k( 19) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0111111 k( 20) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0222222 k( 21) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0222222 k( 22) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0111111 k( 23) = ( 0.1666667 -0.5000000 0.2000000), wk = 0.0222222 k( 24) = ( 0.1666667 -0.5000000 0.4000000), wk = 0.0222222 k( 25) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0111111 k( 26) = ( 0.1666667 -0.3333333 0.2000000), wk = 0.0222222 k( 27) = ( 0.1666667 -0.3333333 0.4000000), wk = 0.0222222 k( 28) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0111111 k( 29) = ( 0.1666667 -0.1666667 0.2000000), wk = 0.0222222 k( 30) = ( 0.1666667 -0.1666667 0.4000000), wk = 0.0222222 k( 31) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0111111 k( 32) = ( 0.3333333 -0.0000000 0.2000000), wk = 0.0222222 k( 33) = ( 0.3333333 -0.0000000 0.4000000), wk = 0.0222222 k( 34) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0111111 k( 35) = ( 0.3333333 0.1666667 0.2000000), wk = 0.0222222 k( 36) = ( 0.3333333 0.1666667 0.4000000), wk = 0.0222222 k( 37) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0111111 k( 38) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0222222 k( 39) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0222222 k( 40) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0111111 k( 41) = ( 0.3333333 -0.5000000 0.2000000), wk = 0.0222222 k( 42) = ( 0.3333333 -0.5000000 0.4000000), wk = 0.0222222 k( 43) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0111111 k( 44) = ( 0.3333333 -0.3333333 0.2000000), wk = 0.0222222 k( 45) = ( 0.3333333 -0.3333333 0.4000000), wk = 0.0222222 k( 46) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0111111 k( 47) = ( 0.3333333 -0.1666667 0.2000000), wk = 0.0222222 k( 48) = ( 0.3333333 -0.1666667 0.4000000), wk = 0.0222222 k( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0055556 k( 50) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0111111 k( 51) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0111111 k( 52) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0111111 k( 53) = ( -0.5000000 0.1666667 0.2000000), wk = 0.0222222 k( 54) = ( -0.5000000 0.1666667 0.4000000), wk = 0.0222222 k( 55) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0111111 k( 56) = ( -0.5000000 0.3333333 0.2000000), wk = 0.0222222 k( 57) = ( -0.5000000 0.3333333 0.4000000), wk = 0.0222222 k( 58) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0055556 k( 59) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0111111 k( 60) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0111111 Dense grid: 50079 G-vectors FFT dimensions: ( 45, 45, 54) Smooth grid: 26391 G-vectors FFT dimensions: ( 36, 36, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 168, 44) NL pseudopotentials 0.17 Mb ( 84, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1046) G-vector shells 0.00 Mb ( 538) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.45 Mb ( 168, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.18 Mb ( 136, 2, 44) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 35.99273, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 41.0 secs per-process dynamical memory: 38.4 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 5.2 total cpu time spent up to now is 66.5 secs total energy = -353.78400830 Ry Harris-Foulkes estimate = -353.79554113 Ry estimated scf accuracy < 0.03659803 Ry iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 2.1 total cpu time spent up to now is 76.2 secs total energy = -353.78915971 Ry Harris-Foulkes estimate = -353.78896862 Ry estimated scf accuracy < 0.00515477 Ry iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-05, avg # of iterations = 2.7 total cpu time spent up to now is 84.9 secs total energy = -353.78955837 Ry Harris-Foulkes estimate = -353.78930007 Ry estimated scf accuracy < 0.00210394 Ry iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.84E-06, avg # of iterations = 2.7 total cpu time spent up to now is 93.7 secs total energy = -353.78969067 Ry Harris-Foulkes estimate = -353.78970728 Ry estimated scf accuracy < 0.00006268 Ry iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.74E-07, avg # of iterations = 3.8 total cpu time spent up to now is 106.0 secs total energy = -353.78971201 Ry Harris-Foulkes estimate = -353.78970932 Ry estimated scf accuracy < 0.00001065 Ry iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.96E-08, avg # of iterations = 2.0 total cpu time spent up to now is 114.6 secs total energy = -353.78971269 Ry Harris-Foulkes estimate = -353.78971324 Ry estimated scf accuracy < 0.00000123 Ry iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.43E-09, avg # of iterations = 2.7 total cpu time spent up to now is 125.3 secs total energy = -353.78971297 Ry Harris-Foulkes estimate = -353.78971312 Ry estimated scf accuracy < 0.00000054 Ry iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.49E-09, avg # of iterations = 2.0 total cpu time spent up to now is 133.9 secs total energy = -353.78971302 Ry Harris-Foulkes estimate = -353.78971303 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.74E-11, avg # of iterations = 3.0 total cpu time spent up to now is 149.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3343 PWs) bands (ev): -4.8911 -4.8911 -2.6827 -2.6827 0.4397 0.4397 0.4528 0.4528 0.4670 0.4670 0.6119 0.6119 0.7423 0.7423 0.7982 0.7982 0.8449 0.8449 0.8724 0.8724 0.8852 0.8852 1.1853 1.1853 3.0187 3.0187 4.4315 4.4315 4.9647 4.9647 5.5786 5.5786 6.4158 6.4158 7.6508 7.6508 8.1906 8.1906 8.3979 8.3979 11.3188 11.3188 12.3407 12.3407 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 0.9634 0.9634 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1659 ( 3311 PWs) bands (ev): -4.7196 -4.7196 -2.9351 -2.9351 0.4248 0.4248 0.4619 0.4619 0.4733 0.4733 0.5843 0.5843 0.7396 0.7396 0.8058 0.8058 0.8328 0.8328 0.8719 0.8719 0.9182 0.9182 0.9919 0.9919 3.1695 3.1695 4.6021 4.6021 5.1065 5.1065 5.9239 5.9239 6.4536 6.4536 6.5492 6.5492 7.5825 7.5825 9.9076 9.9076 11.2174 11.2174 12.7145 12.7145 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3318 ( 3275 PWs) bands (ev): -4.2364 -4.2364 -3.5580 -3.5580 0.4146 0.4146 0.4687 0.4687 0.4700 0.4700 0.4809 0.4809 0.7462 0.7462 0.7870 0.7870 0.8391 0.8391 0.8675 0.8675 0.9038 0.9038 0.9289 0.9289 3.6931 3.6931 4.6420 4.6420 5.1454 5.1454 5.5741 5.5741 5.8355 5.8355 6.3099 6.3099 8.8300 8.8300 10.5994 10.5994 11.3442 11.3442 12.0360 12.0360 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1676-0.0000 ( 3306 PWs) bands (ev): -4.7288 -4.7288 -2.7265 -2.7265 0.4230 0.4230 0.4467 0.4467 0.4706 0.4706 0.5919 0.5919 0.7243 0.7243 0.8025 0.8025 0.8377 0.8377 0.8625 0.8625 0.8885 0.8885 1.1028 1.1028 3.2242 3.2242 3.5916 3.5916 4.7957 4.7957 6.1247 6.1247 6.3901 6.3901 7.2637 7.2637 7.9820 7.9820 9.4651 9.4651 11.1360 11.1360 12.1530 12.1530 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1676 0.1659 ( 3299 PWs) bands (ev): -4.5635 -4.5635 -2.9320 -2.9320 0.4116 0.4116 0.4463 0.4463 0.4781 0.4781 0.5658 0.5658 0.7183 0.7183 0.8042 0.8042 0.8268 0.8268 0.8689 0.8689 0.9065 0.9065 0.9949 0.9949 2.7629 2.7629 4.2403 4.2403 5.0467 5.0467 5.4421 5.4421 6.5442 6.5442 7.4311 7.4311 8.0352 8.0352 9.7471 9.7471 11.3472 11.3472 12.2772 12.2772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1676 0.3318 ( 3294 PWs) bands (ev): -4.1027 -4.1027 -3.4747 -3.4747 0.4025 0.4025 0.4439 0.4439 0.4702 0.4702 0.4934 0.4934 0.7208 0.7208 0.7853 0.7853 0.8331 0.8331 0.8714 0.8714 0.8974 0.8974 0.9306 0.9306 2.9243 2.9243 3.6610 3.6610 5.3363 5.3363 5.7962 5.7962 6.3944 6.3944 6.9329 6.9329 9.0943 9.0943 10.3626 10.3626 11.6600 11.6600 11.9939 11.9939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3352-0.0000 ( 3297 PWs) bands (ev): -4.2874 -4.2874 -2.9538 -2.9538 0.3927 0.3927 0.4412 0.4412 0.4600 0.4600 0.5280 0.5280 0.6885 0.6885 0.8017 0.8017 0.8315 0.8315 0.8497 0.8497 0.8695 0.8695 0.9629 0.9629 2.7015 2.7015 3.9413 3.9413 4.6152 4.6152 5.7026 5.7026 6.1755 6.1755 6.9258 6.9258 8.6471 8.6471 10.3096 10.3096 10.8743 10.8743 11.7207 11.7207 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3352 0.1659 ( 3290 PWs) bands (ev): -4.1453 -4.1453 -3.0317 -3.0317 0.3830 0.3830 0.4214 0.4214 0.4692 0.4692 0.5181 0.5181 0.6697 0.6697 0.7920 0.7920 0.8164 0.8164 0.8597 0.8597 0.8822 0.8822 0.9575 0.9575 2.1921 2.1921 3.4490 3.4490 5.0721 5.0721 5.7503 5.7503 6.7126 6.7126 7.4213 7.4213 8.9186 8.9186 9.9199 9.9199 11.0066 11.0066 11.6689 11.6689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3352 0.3318 ( 3299 PWs) bands (ev): -3.7682 -3.7682 -3.3209 -3.3209 0.3659 0.3659 0.4202 0.4202 0.4583 0.4583 0.4933 0.4933 0.6643 0.6643 0.7566 0.7566 0.8301 0.8301 0.8712 0.8712 0.8837 0.8837 0.9248 0.9248 1.9669 1.9669 2.4511 2.4511 5.7575 5.7575 6.3581 6.3581 6.7730 6.7730 7.6613 7.6613 9.3848 9.3848 10.0431 10.0431 11.0043 11.0043 11.6546 11.6546 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 0.9243 0.9243 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5028 0.0000 ( 3298 PWs) bands (ev): -3.8771 -3.8771 -3.2768 -3.2768 0.3831 0.3831 0.4223 0.4223 0.4524 0.4524 0.4819 0.4819 0.6756 0.6756 0.7913 0.7913 0.8300 0.8300 0.8407 0.8407 0.8535 0.8535 0.9369 0.9369 2.4774 2.4774 4.2388 4.2388 4.8468 4.8468 5.1237 5.1237 5.8699 5.8699 7.0716 7.0716 9.2567 9.2567 9.3913 9.3913 11.1267 11.1267 12.5239 12.5241 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5028 0.1659 ( 3298 PWs) bands (ev): -3.7705 -3.7705 -3.2552 -3.2552 0.3648 0.3648 0.4221 0.4221 0.4311 0.4311 0.4915 0.4915 0.6375 0.6375 0.7786 0.7786 0.8116 0.8116 0.8487 0.8487 0.8713 0.8713 0.9418 0.9418 2.1035 2.1035 2.9362 2.9362 5.4003 5.4003 5.9902 5.9902 6.6388 6.6388 7.1249 7.1249 9.6421 9.6421 9.8576 9.8576 10.6915 10.6915 10.9836 10.9836 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5028 0.3318 ( 3292 PWs) bands (ev): -3.5146 -3.5146 -3.2961 -3.2961 0.3328 0.3328 0.4195 0.4195 0.4383 0.4383 0.4738 0.4738 0.6378 0.6378 0.7091 0.7091 0.8324 0.8324 0.8654 0.8654 0.8776 0.8776 0.9138 0.9138 1.7189 1.7189 1.8896 1.8896 6.1619 6.1619 6.4823 6.4823 7.0334 7.0334 7.6813 7.6813 9.6382 9.6382 9.8564 9.8564 11.2527 11.2527 11.3496 11.3496 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 0.7368 0.7368 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0177-0.0000 ( 3306 PWs) bands (ev): -4.7288 -4.7288 -2.7265 -2.7265 0.4230 0.4230 0.4467 0.4467 0.4706 0.4706 0.5919 0.5919 0.7243 0.7243 0.8025 0.8025 0.8377 0.8377 0.8625 0.8625 0.8885 0.8885 1.1028 1.1028 3.2242 3.2242 3.5916 3.5916 4.7957 4.7957 6.1247 6.1247 6.3901 6.3901 7.2637 7.2637 7.9820 7.9820 9.4651 9.4651 11.1360 11.1360 12.1530 12.1530 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0177 0.1659 ( 3299 PWs) bands (ev): -4.5635 -4.5635 -2.9320 -2.9320 0.4116 0.4116 0.4463 0.4463 0.4781 0.4781 0.5658 0.5658 0.7183 0.7183 0.8042 0.8042 0.8268 0.8268 0.8689 0.8689 0.9065 0.9065 0.9949 0.9949 2.7629 2.7629 4.2403 4.2403 5.0467 5.0467 5.4421 5.4421 6.5442 6.5442 7.4311 7.4311 8.0352 8.0352 9.7471 9.7471 11.3472 11.3472 12.2772 12.2772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0177 0.3318 ( 3294 PWs) bands (ev): -4.1027 -4.1027 -3.4747 -3.4747 0.4025 0.4025 0.4439 0.4439 0.4702 0.4702 0.4934 0.4934 0.7208 0.7208 0.7853 0.7853 0.8331 0.8331 0.8714 0.8714 0.8974 0.8974 0.9306 0.9306 2.9243 2.9243 3.6610 3.6610 5.3363 5.3363 5.7962 5.7962 6.3944 6.3944 6.9329 6.9329 9.0943 9.0943 10.3626 10.3626 11.6600 11.6600 11.9939 11.9939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1853-0.0000 ( 3299 PWs) bands (ev): -4.5398 -4.5398 -2.7704 -2.7704 0.4243 0.4243 0.4342 0.4342 0.4743 0.4743 0.5646 0.5646 0.7158 0.7158 0.8223 0.8223 0.8288 0.8288 0.8600 0.8600 0.8856 0.8856 1.0038 1.0038 3.0624 3.0624 3.5304 3.5304 4.0417 4.0417 6.0414 6.0414 6.7668 6.7668 7.2287 7.2287 8.7176 8.7176 9.9907 9.9907 10.8986 10.8986 11.1619 11.1619 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1853 0.1659 ( 3281 PWs) bands (ev): -4.3820 -4.3820 -2.9294 -2.9294 0.4164 0.4164 0.4287 0.4287 0.4837 0.4837 0.5485 0.5485 0.7126 0.7126 0.7897 0.7897 0.8268 0.8268 0.8690 0.8690 0.8950 0.8950 0.9530 0.9530 2.7215 2.7215 3.2454 3.2454 4.9697 4.9697 5.4992 5.4992 6.3381 6.3381 7.8506 7.8506 8.8927 8.8927 10.4181 10.4181 11.1003 11.1003 11.9036 11.9036 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1853 0.3318 ( 3273 PWs) bands (ev): -3.9490 -3.9490 -3.3825 -3.3825 0.4014 0.4014 0.4191 0.4191 0.4637 0.4637 0.5010 0.5010 0.6833 0.6833 0.7972 0.7972 0.8195 0.8195 0.8561 0.8561 0.8925 0.8925 0.9279 0.9279 2.6736 2.6736 3.1724 3.1724 4.4626 4.4626 5.2253 5.2253 7.0737 7.0737 7.9226 7.9226 9.9585 9.9585 11.0565 11.0565 11.7162 11.7162 12.4779 12.4779 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3529-0.0000 ( 3292 PWs) bands (ev): -4.1034 -4.1034 -2.9880 -2.9880 0.4241 0.4241 0.4333 0.4333 0.4644 0.4644 0.5135 0.5135 0.7167 0.7167 0.7972 0.7972 0.8375 0.8375 0.8476 0.8476 0.8614 0.8614 0.9453 0.9453 2.4457 2.4457 4.0461 4.0461 4.3300 4.3300 5.1697 5.1697 6.1491 6.1491 6.8976 6.8976 9.1115 9.1115 10.0497 10.0497 10.8647 10.8647 11.6104 11.6104 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3529 0.1659 ( 3288 PWs) bands (ev): -3.9716 -3.9716 -3.0393 -3.0393 0.4071 0.4071 0.4267 0.4267 0.4678 0.4678 0.5163 0.5163 0.7007 0.7007 0.7717 0.7717 0.8192 0.8192 0.8519 0.8519 0.8834 0.8834 0.9481 0.9481 2.2522 2.2522 3.1610 3.1610 4.3165 4.3165 5.9395 5.9395 6.2385 6.2385 7.1146 7.1146 9.5414 9.5414 10.1318 10.1318 11.4395 11.4395 12.0500 12.0500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3529 0.3318 ( 3291 PWs) bands (ev): -3.6315 -3.6315 -3.2553 -3.2553 0.3766 0.3766 0.4179 0.4179 0.4547 0.4547 0.5028 0.5028 0.6601 0.6601 0.7657 0.7657 0.8245 0.8245 0.8571 0.8571 0.8922 0.8922 0.9300 0.9300 2.0664 2.0664 2.4827 2.4827 4.3315 4.3315 5.1877 5.1877 7.4025 7.4025 7.6974 7.6974 10.5522 10.5522 10.8340 10.8340 11.3699 11.3699 11.7857 11.7857 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 0.4619 0.4619 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4851 0.0000 ( 3291 PWs) bands (ev): -3.7854 -3.7854 -3.2356 -3.2356 0.3976 0.3976 0.4467 0.4467 0.4679 0.4679 0.5078 0.5078 0.6959 0.6959 0.8039 0.8039 0.8166 0.8166 0.8511 0.8511 0.8719 0.8719 0.9503 0.9503 2.4188 2.4188 4.2244 4.2244 4.9149 4.9149 5.1868 5.1868 5.3477 5.3477 6.1109 6.1109 8.9222 8.9222 10.0313 10.0313 10.7950 10.7950 11.3846 11.3846 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4851 0.1659 ( 3302 PWs) bands (ev): -3.6855 -3.6855 -3.2156 -3.2156 0.3797 0.3797 0.4372 0.4372 0.4701 0.4701 0.5110 0.5110 0.6651 0.6651 0.7903 0.7903 0.8171 0.8171 0.8539 0.8539 0.8888 0.8888 0.9564 0.9564 2.1899 2.1899 3.0917 3.0917 4.5697 4.5697 5.6599 5.6599 6.3018 6.3018 6.7391 6.7391 8.8333 8.8333 9.8639 9.8639 10.8812 10.8812 11.6349 11.6349 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4851 0.3318 ( 3292 PWs) bands (ev): -3.4487 -3.4487 -3.2511 -3.2511 0.3600 0.3600 0.4293 0.4293 0.4745 0.4745 0.5056 0.5056 0.6754 0.6754 0.7375 0.7375 0.8432 0.8432 0.8717 0.8717 0.8951 0.8951 0.9389 0.9389 1.8687 1.8687 2.0664 2.0664 4.9317 4.9317 5.6068 5.6068 6.6710 6.6710 6.9794 6.9794 9.5920 9.5920 10.3466 10.3466 11.4236 11.4236 11.9477 11.9477 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3175 0.0000 ( 3301 PWs) bands (ev): -4.2139 -4.2139 -2.9352 -2.9352 0.3780 0.3780 0.4617 0.4617 0.4668 0.4668 0.5783 0.5783 0.6993 0.6993 0.7987 0.7987 0.8194 0.8194 0.8534 0.8534 0.9032 0.9032 1.0356 1.0356 2.8796 2.8796 4.0718 4.0718 4.4264 4.4264 5.2456 5.2456 5.9413 5.9413 6.3218 6.3218 8.5008 8.5008 9.6221 9.6221 10.5518 10.5518 12.3882 12.3882 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3175 0.1659 ( 3300 PWs) bands (ev): -4.0768 -4.0768 -3.0100 -3.0100 0.3701 0.3701 0.4404 0.4404 0.4769 0.4769 0.5482 0.5482 0.6814 0.6814 0.8032 0.8032 0.8274 0.8274 0.8621 0.8621 0.9069 0.9069 1.0247 1.0247 2.4451 2.4451 3.6314 3.6314 4.4944 4.4944 5.5313 5.5313 6.0632 6.0632 6.8082 6.8082 8.8652 8.8652 9.6023 9.6023 10.5105 10.5105 11.6481 11.6481 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3175 0.3318 ( 3299 PWs) bands (ev): -3.7142 -3.7142 -3.2864 -3.2864 0.3675 0.3675 0.4407 0.4407 0.4751 0.4751 0.5171 0.5171 0.6947 0.6947 0.7624 0.7624 0.8500 0.8500 0.8824 0.8824 0.9010 0.9010 0.9616 0.9616 2.2184 2.2184 2.6689 2.6689 5.0235 5.0235 5.6195 5.6195 6.4743 6.4743 6.7967 6.7967 9.0891 9.0891 9.7844 9.7844 11.1066 11.1066 12.2892 12.2892 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1499-0.0000 ( 3315 PWs) bands (ev): -4.6085 -4.6085 -2.7608 -2.7608 0.3992 0.3992 0.4588 0.4588 0.4687 0.4687 0.5991 0.5991 0.7224 0.7224 0.7906 0.7906 0.8234 0.8234 0.8586 0.8586 0.8989 0.8989 1.1410 1.1410 3.4309 3.4309 3.8269 3.8269 4.1701 4.1701 5.8017 5.8017 6.5775 6.5775 7.0889 7.0889 7.2687 7.2687 10.0057 10.0057 10.7009 10.7009 12.2386 12.2386 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1499 0.1659 ( 3311 PWs) bands (ev): -4.4490 -4.4490 -2.9354 -2.9354 0.3899 0.3899 0.4533 0.4533 0.4726 0.4726 0.5631 0.5631 0.7041 0.7041 0.8129 0.8129 0.8224 0.8224 0.8659 0.8659 0.9074 0.9074 1.0523 1.0523 2.8591 2.8591 4.2587 4.2587 4.5570 4.5570 5.4372 5.4372 6.2777 6.2777 6.9808 6.9808 8.2689 8.2689 10.0580 10.0580 10.9109 10.9109 11.9029 11.9030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1499 0.3318 ( 3288 PWs) bands (ev): -4.0082 -4.0082 -3.4206 -3.4206 0.3869 0.3869 0.4534 0.4534 0.4763 0.4763 0.4964 0.4964 0.7195 0.7195 0.7726 0.7726 0.8473 0.8473 0.8809 0.8809 0.9003 0.9003 0.9467 0.9467 2.9002 2.9002 3.5787 3.5787 4.7964 4.7964 5.5254 5.5254 6.5316 6.5316 7.1057 7.1057 9.0558 9.0558 9.7145 9.7145 10.8831 10.8831 12.4263 12.4263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0354-0.0000 ( 3297 PWs) bands (ev): -4.2874 -4.2874 -2.9538 -2.9538 0.3927 0.3927 0.4412 0.4412 0.4600 0.4600 0.5280 0.5280 0.6885 0.6885 0.8017 0.8017 0.8315 0.8315 0.8497 0.8497 0.8695 0.8695 0.9629 0.9629 2.7015 2.7015 3.9413 3.9413 4.6152 4.6152 5.7026 5.7026 6.1755 6.1755 6.9258 6.9258 8.6471 8.6471 10.3096 10.3096 10.8743 10.8743 11.7207 11.7207 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0354 0.1659 ( 3290 PWs) bands (ev): -4.1453 -4.1453 -3.0317 -3.0317 0.3830 0.3830 0.4214 0.4214 0.4692 0.4692 0.5181 0.5181 0.6697 0.6697 0.7920 0.7920 0.8164 0.8164 0.8597 0.8597 0.8822 0.8822 0.9575 0.9575 2.1921 2.1921 3.4490 3.4490 5.0721 5.0721 5.7503 5.7503 6.7126 6.7126 7.4213 7.4213 8.9186 8.9186 9.9199 9.9199 11.0066 11.0066 11.6689 11.6689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0354 0.3318 ( 3299 PWs) bands (ev): -3.7682 -3.7682 -3.3209 -3.3209 0.3659 0.3659 0.4202 0.4202 0.4583 0.4583 0.4933 0.4933 0.6643 0.6643 0.7566 0.7566 0.8301 0.8301 0.8712 0.8712 0.8837 0.8837 0.9248 0.9248 1.9669 1.9669 2.4511 2.4511 5.7575 5.7575 6.3581 6.3581 6.7730 6.7730 7.6613 7.6613 9.3848 9.3848 10.0431 10.0431 11.0043 11.0043 11.6546 11.6546 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 0.9243 0.9243 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2031-0.0000 ( 3292 PWs) bands (ev): -4.1034 -4.1034 -2.9880 -2.9880 0.4241 0.4241 0.4333 0.4333 0.4644 0.4644 0.5135 0.5135 0.7167 0.7167 0.7972 0.7972 0.8375 0.8375 0.8476 0.8476 0.8614 0.8614 0.9453 0.9453 2.4457 2.4457 4.0461 4.0461 4.3300 4.3300 5.1697 5.1697 6.1491 6.1491 6.8976 6.8976 9.1115 9.1115 10.0497 10.0497 10.8647 10.8647 11.6104 11.6104 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2031 0.1659 ( 3288 PWs) bands (ev): -3.9716 -3.9716 -3.0393 -3.0393 0.4071 0.4071 0.4267 0.4267 0.4678 0.4678 0.5163 0.5163 0.7007 0.7007 0.7717 0.7717 0.8192 0.8192 0.8519 0.8519 0.8834 0.8834 0.9481 0.9481 2.2522 2.2522 3.1610 3.1610 4.3165 4.3165 5.9395 5.9395 6.2385 6.2385 7.1146 7.1146 9.5414 9.5414 10.1318 10.1318 11.4395 11.4395 12.0500 12.0500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2031 0.3318 ( 3291 PWs) bands (ev): -3.6315 -3.6315 -3.2553 -3.2553 0.3766 0.3766 0.4179 0.4179 0.4547 0.4547 0.5028 0.5028 0.6601 0.6601 0.7657 0.7657 0.8245 0.8245 0.8571 0.8571 0.8922 0.8922 0.9300 0.9300 2.0664 2.0664 2.4827 2.4827 4.3315 4.3315 5.1877 5.1877 7.4025 7.4025 7.6974 7.6974 10.5522 10.5522 10.8340 10.8340 11.3699 11.3699 11.7857 11.7857 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 0.4619 0.4619 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3707-0.0000 ( 3288 PWs) bands (ev): -3.7383 -3.7383 -3.1003 -3.1003 0.4342 0.4342 0.4680 0.4680 0.4891 0.4891 0.5414 0.5414 0.7590 0.7590 0.7981 0.7981 0.8231 0.8231 0.8715 0.8715 0.8915 0.8915 0.9492 0.9492 2.0302 2.0302 4.2007 4.2007 4.4898 4.4898 4.7201 4.7201 5.9108 5.9108 6.4206 6.4206 7.5048 7.5048 9.7570 9.7570 9.9248 9.9248 13.3995 13.3995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3707 0.1659 ( 3285 PWs) bands (ev): -3.6357 -3.6357 -3.1032 -3.1032 0.4164 0.4164 0.4563 0.4563 0.4963 0.4963 0.5488 0.5488 0.7300 0.7300 0.7844 0.7844 0.8244 0.8244 0.8848 0.8848 0.9040 0.9040 0.9636 0.9636 2.2123 2.2123 3.1014 3.1014 3.8305 3.8305 5.4106 5.4106 5.9199 5.9199 6.2618 6.2618 8.8008 8.8008 9.4835 9.4835 11.0096 11.0096 13.2477 13.2477 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3707 0.3318 ( 3294 PWs) bands (ev): -3.3926 -3.3926 -3.1777 -3.1777 0.3897 0.3897 0.4262 0.4262 0.5051 0.5051 0.5453 0.5453 0.6962 0.6962 0.7738 0.7738 0.8463 0.8463 0.8850 0.8850 0.9225 0.9225 0.9635 0.9635 2.4346 2.4346 2.5267 2.5267 3.3606 3.3606 4.1819 4.1819 6.2506 6.2506 6.8072 6.8072 10.1687 10.1687 10.6238 10.6238 12.5984 12.5984 13.5127 13.5127 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4674 0.0000 ( 3294 PWs) bands (ev): -3.5513 -3.5513 -3.1949 -3.1949 0.4311 0.4311 0.4617 0.4617 0.5115 0.5115 0.6122 0.6122 0.7396 0.7396 0.8078 0.8078 0.8229 0.8229 0.8930 0.8930 0.9378 0.9378 0.9947 0.9947 2.1478 2.1478 3.4374 3.4374 5.0250 5.0250 5.3039 5.3039 5.5010 5.5010 5.7454 5.7454 7.4001 7.4001 8.3602 8.3602 10.0621 10.0621 12.5109 12.5109 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4674 0.1659 ( 3297 PWs) bands (ev): -3.4722 -3.4722 -3.1704 -3.1704 0.4060 0.4060 0.4607 0.4607 0.5263 0.5263 0.5987 0.5987 0.7235 0.7235 0.7941 0.7941 0.8510 0.8510 0.8975 0.8975 0.9364 0.9364 1.0216 1.0216 2.2631 2.2631 3.2764 3.2764 3.9701 3.9701 4.3968 4.3968 5.8424 5.8424 6.1966 6.1966 8.1393 8.1393 8.7228 8.7228 11.2563 11.2563 13.1276 13.1276 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4674 0.3318 ( 3285 PWs) bands (ev): -3.2959 -3.2959 -3.1712 -3.1712 0.3868 0.3868 0.4342 0.4342 0.5555 0.5555 0.5815 0.5815 0.7348 0.7348 0.7731 0.7731 0.8702 0.8702 0.9052 0.9052 0.9621 0.9621 1.0333 1.0333 2.3695 2.3695 2.6136 2.6136 3.7018 3.7018 4.2802 4.2802 5.0445 5.0445 5.6019 5.6019 9.9419 9.9419 10.5489 10.5489 12.7294 12.7294 13.9314 13.9314 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2998 0.0000 ( 3279 PWs) bands (ev): -3.9104 -3.9104 -2.9952 -2.9952 0.3967 0.3967 0.4620 0.4620 0.4887 0.4887 0.6287 0.6287 0.7048 0.7048 0.8080 0.8080 0.8195 0.8195 0.8698 0.8698 0.9311 0.9311 1.1070 1.1070 2.9743 2.9743 3.1088 3.1088 4.5925 4.5925 4.9859 4.9859 5.7831 5.7831 6.4518 6.4518 7.2758 7.2758 8.7416 8.7416 11.0799 11.0799 11.6530 11.6530 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2998 0.1659 ( 3292 PWs) bands (ev): -3.7951 -3.7951 -3.0289 -3.0289 0.3832 0.3832 0.4568 0.4568 0.4992 0.4992 0.5839 0.5839 0.7024 0.7024 0.7993 0.7993 0.8527 0.8527 0.8707 0.8707 0.9268 0.9268 1.1036 1.1036 2.8573 2.8573 3.2890 3.2890 3.5818 3.5818 5.0014 5.0014 5.8766 5.8766 6.2187 6.2187 8.1639 8.1639 8.8935 8.8935 11.8464 11.8464 12.1628 12.1628 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2998 0.3318 ( 3287 PWs) bands (ev): -3.5030 -3.5030 -3.1932 -3.1932 0.3768 0.3768 0.4399 0.4399 0.5290 0.5290 0.5595 0.5595 0.7203 0.7203 0.7731 0.7731 0.8681 0.8681 0.8974 0.8974 0.9220 0.9220 1.0300 1.0300 2.5890 2.5890 2.8062 2.8062 3.9592 3.9592 4.7749 4.7749 5.1227 5.1227 5.8119 5.8119 9.3242 9.3242 10.4896 10.4896 12.5082 12.5082 13.1608 13.1608 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1322-0.0000 ( 3301 PWs) bands (ev): -4.2139 -4.2139 -2.9352 -2.9352 0.3780 0.3780 0.4617 0.4617 0.4668 0.4668 0.5783 0.5783 0.6993 0.6993 0.7987 0.7987 0.8194 0.8194 0.8534 0.8534 0.9032 0.9032 1.0356 1.0356 2.8796 2.8796 4.0718 4.0718 4.4264 4.4264 5.2456 5.2456 5.9413 5.9413 6.3218 6.3218 8.5008 8.5008 9.6221 9.6221 10.5518 10.5518 12.3882 12.3882 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1322 0.1659 ( 3300 PWs) bands (ev): -4.0768 -4.0768 -3.0100 -3.0100 0.3701 0.3701 0.4404 0.4404 0.4769 0.4769 0.5482 0.5482 0.6814 0.6814 0.8032 0.8032 0.8274 0.8274 0.8621 0.8621 0.9069 0.9069 1.0247 1.0247 2.4451 2.4451 3.6314 3.6314 4.4944 4.4944 5.5313 5.5313 6.0632 6.0632 6.8082 6.8082 8.8652 8.8652 9.6023 9.6023 10.5105 10.5105 11.6481 11.6481 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1322 0.3318 ( 3299 PWs) bands (ev): -3.7142 -3.7142 -3.2864 -3.2864 0.3675 0.3675 0.4407 0.4407 0.4751 0.4751 0.5171 0.5171 0.6947 0.6947 0.7624 0.7624 0.8500 0.8500 0.8824 0.8824 0.9010 0.9010 0.9616 0.9616 2.2184 2.2184 2.6689 2.6689 5.0235 5.0235 5.6195 5.6195 6.4743 6.4743 6.7967 6.7967 9.0891 9.0891 9.7844 9.7844 11.1066 11.1066 12.2892 12.2892 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0532 0.0000 ( 3298 PWs) bands (ev): -3.8771 -3.8771 -3.2768 -3.2768 0.3831 0.3831 0.4223 0.4223 0.4524 0.4524 0.4819 0.4819 0.6756 0.6756 0.7913 0.7913 0.8300 0.8300 0.8407 0.8407 0.8535 0.8535 0.9369 0.9369 2.4774 2.4774 4.2388 4.2388 4.8468 4.8468 5.1237 5.1237 5.8699 5.8699 7.0716 7.0716 9.2567 9.2567 9.3913 9.3913 11.1267 11.1267 12.5239 12.5242 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0532 0.1659 ( 3298 PWs) bands (ev): -3.7705 -3.7705 -3.2552 -3.2552 0.3648 0.3648 0.4221 0.4221 0.4311 0.4311 0.4915 0.4915 0.6375 0.6375 0.7786 0.7786 0.8116 0.8116 0.8487 0.8487 0.8713 0.8713 0.9418 0.9418 2.1035 2.1035 2.9362 2.9362 5.4003 5.4003 5.9902 5.9902 6.6388 6.6388 7.1249 7.1249 9.6421 9.6421 9.8576 9.8576 10.6914 10.6914 10.9836 10.9836 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0532 0.3318 ( 3292 PWs) bands (ev): -3.5146 -3.5146 -3.2961 -3.2961 0.3328 0.3328 0.4195 0.4195 0.4383 0.4383 0.4738 0.4738 0.6378 0.6378 0.7091 0.7091 0.8324 0.8324 0.8654 0.8654 0.8776 0.8776 0.9138 0.9138 1.7189 1.7189 1.8896 1.8896 6.1619 6.1619 6.4823 6.4823 7.0334 7.0334 7.6813 7.6813 9.6382 9.6382 9.8564 9.8564 11.2527 11.2527 11.3497 11.3497 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 0.7368 0.7368 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1144 0.0000 ( 3291 PWs) bands (ev): -3.7854 -3.7854 -3.2356 -3.2356 0.3976 0.3976 0.4467 0.4467 0.4679 0.4679 0.5078 0.5078 0.6959 0.6959 0.8039 0.8039 0.8166 0.8166 0.8511 0.8511 0.8719 0.8719 0.9503 0.9503 2.4188 2.4188 4.2244 4.2244 4.9149 4.9149 5.1868 5.1868 5.3477 5.3477 6.1109 6.1109 8.9222 8.9222 10.0313 10.0313 10.7950 10.7950 11.3846 11.3846 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1144 0.1659 ( 3302 PWs) bands (ev): -3.6855 -3.6855 -3.2156 -3.2156 0.3797 0.3797 0.4372 0.4372 0.4701 0.4701 0.5110 0.5110 0.6651 0.6651 0.7903 0.7903 0.8171 0.8171 0.8539 0.8539 0.8888 0.8888 0.9564 0.9564 2.1899 2.1899 3.0917 3.0917 4.5697 4.5697 5.6599 5.6599 6.3018 6.3018 6.7391 6.7391 8.8333 8.8333 9.8639 9.8639 10.8812 10.8812 11.6349 11.6349 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1144 0.3318 ( 3292 PWs) bands (ev): -3.4487 -3.4487 -3.2511 -3.2511 0.3600 0.3600 0.4293 0.4293 0.4745 0.4745 0.5056 0.5056 0.6754 0.6754 0.7375 0.7375 0.8432 0.8432 0.8717 0.8717 0.8951 0.8951 0.9389 0.9389 1.8687 1.8687 2.0664 2.0664 4.9317 4.9317 5.6068 5.6068 6.6710 6.6710 6.9794 6.9794 9.5920 9.5920 10.3466 10.3466 11.4236 11.4236 11.9477 11.9477 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2820 0.0000 ( 3294 PWs) bands (ev): -3.5513 -3.5513 -3.1949 -3.1949 0.4311 0.4311 0.4617 0.4617 0.5115 0.5115 0.6122 0.6122 0.7396 0.7396 0.8078 0.8078 0.8229 0.8229 0.8930 0.8930 0.9378 0.9378 0.9947 0.9947 2.1478 2.1478 3.4374 3.4374 5.0250 5.0250 5.3039 5.3039 5.5010 5.5010 5.7454 5.7454 7.4001 7.4001 8.3602 8.3602 10.0621 10.0621 12.5109 12.5109 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2820 0.1659 ( 3297 PWs) bands (ev): -3.4722 -3.4722 -3.1704 -3.1704 0.4060 0.4060 0.4607 0.4607 0.5263 0.5263 0.5987 0.5987 0.7235 0.7235 0.7941 0.7941 0.8510 0.8510 0.8975 0.8975 0.9364 0.9364 1.0216 1.0216 2.2631 2.2631 3.2764 3.2764 3.9701 3.9701 4.3968 4.3968 5.8424 5.8424 6.1966 6.1966 8.1393 8.1393 8.7228 8.7228 11.2563 11.2563 13.1276 13.1276 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2820 0.3318 ( 3285 PWs) bands (ev): -3.2959 -3.2959 -3.1712 -3.1712 0.3868 0.3868 0.4342 0.4342 0.5555 0.5555 0.5815 0.5815 0.7348 0.7348 0.7731 0.7731 0.8702 0.8702 0.9052 0.9052 0.9621 0.9621 1.0333 1.0333 2.3695 2.3695 2.6136 2.6136 3.7018 3.7018 4.2802 4.2802 5.0445 5.0445 5.6019 5.6019 9.9419 9.9419 10.5489 10.5489 12.7294 12.7294 13.9314 13.9314 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5560 0.0000 ( 3292 PWs) bands (ev): -3.3090 -3.3090 -3.2959 -3.2959 0.4421 0.4421 0.4623 0.4623 0.5542 0.5542 0.6572 0.6572 0.7720 0.7720 0.8066 0.8066 0.8268 0.8268 0.9440 0.9440 0.9691 0.9691 1.0864 1.0864 2.0306 2.0306 2.7022 2.7022 5.3052 5.3052 5.4529 5.4529 5.8655 5.8655 6.1872 6.1872 6.4518 6.4518 7.1937 7.1937 9.5507 9.5507 11.9277 11.9277 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5560 0.1659 ( 3298 PWs) bands (ev): -3.2603 -3.2603 -3.2485 -3.2485 0.4148 0.4148 0.4652 0.4652 0.5597 0.5597 0.6466 0.6466 0.7513 0.7513 0.7967 0.7967 0.8630 0.8630 0.9367 0.9367 0.9874 0.9874 1.1176 1.1176 2.1948 2.1948 2.9353 2.9353 4.2123 4.2123 4.3175 4.3175 5.2392 5.2392 5.6206 5.6206 8.1927 8.1927 8.4132 8.4132 10.8660 10.8660 12.7713 12.7713 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5560 0.3318 ( 3290 PWs) bands (ev): -3.1750 -3.1750 -3.1697 -3.1697 0.3946 0.3946 0.4348 0.4348 0.5918 0.5918 0.6193 0.6193 0.7581 0.7581 0.7784 0.7784 0.8806 0.8806 0.9206 0.9206 1.0445 1.0445 1.1227 1.1227 2.7614 2.7614 3.2916 3.2916 3.4295 3.4295 3.6755 3.6755 3.9551 3.9551 4.5937 4.5937 10.3355 10.3355 10.4428 10.4428 13.1450 13.1450 14.6093 14.6093 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.6953 ev ! total energy = -353.78971303 Ry Harris-Foulkes estimate = -353.78971303 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -170.15897489 Ry hartree contribution = 122.28128500 Ry xc contribution = -127.56420579 Ry ewald contribution = -178.34770475 Ry smearing contrib. (-TS) = -0.00011261 Ry convergence has been achieved in 9 iterations Writing output data file ZnTe.save init_run : 8.75s CPU 18.75s WALL ( 1 calls) electrons : 105.14s CPU 108.13s WALL ( 1 calls) Called by init_run: wfcinit : 2.95s CPU 3.85s WALL ( 1 calls) potinit : 0.39s CPU 1.63s WALL ( 1 calls) Called by electrons: c_bands : 89.83s CPU 90.77s WALL ( 10 calls) sum_band : 12.90s CPU 13.24s WALL ( 10 calls) v_of_rho : 0.22s CPU 1.01s WALL ( 10 calls) v_h : 0.01s CPU 0.02s WALL ( 10 calls) v_xc : 0.21s CPU 0.72s WALL ( 10 calls) newd : 2.38s CPU 2.50s WALL ( 10 calls) mix_rho : 0.22s CPU 1.10s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.35s WALL ( 1260 calls) cegterg : 84.93s CPU 85.63s WALL ( 600 calls) Called by sum_band: sum_band:bec : 1.93s CPU 2.20s WALL ( 600 calls) addusdens : 0.68s CPU 0.68s WALL ( 10 calls) Called by *egterg: h_psi : 44.68s CPU 46.46s WALL ( 2425 calls) s_psi : 7.10s CPU 7.12s WALL ( 2425 calls) g_psi : 0.08s CPU 0.10s WALL ( 1765 calls) cdiaghg : 20.45s CPU 20.24s WALL ( 2305 calls) cegterg:over : 6.49s CPU 5.98s WALL ( 1765 calls) cegterg:upda : 0.79s CPU 1.36s WALL ( 1765 calls) cegterg:last : 0.41s CPU 0.63s WALL ( 600 calls) Called by h_psi: h_psi:vloc : 31.99s CPU 32.91s WALL ( 2425 calls) h_psi:vnl : 12.63s CPU 13.42s WALL ( 2425 calls) add_vuspsi : 4.56s CPU 5.41s WALL ( 2425 calls) General routines calbec : 11.02s CPU 10.68s WALL ( 3025 calls) fft : 0.61s CPU 1.51s WALL ( 304 calls) ffts : 0.02s CPU 0.07s WALL ( 80 calls) fftw : 36.19s CPU 36.95s WALL ( 332212 calls) interpolate : 0.09s CPU 0.19s WALL ( 80 calls) Parallel routines fft_scatter : 25.28s CPU 25.70s WALL ( 332596 calls) PWSCF : 2m 3.16s CPU 2m48.13s WALL This run was terminated on: 5:35:20 21Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=