Program PWSCF v.5.1.1 starts on 31Jul2015 at 6:24:57 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 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 39 26 7 1265 670 107 Max 40 27 8 1270 695 112 Sum 1891 1261 367 60787 32943 5211 bravais-lattice index = 14 lattice parameter (alat) = 9.1614 a.u. unit-cell volume = 615.3616 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 324.0000 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)= 9.161392 celldm(2)= 1.000000 celldm(3)= 0.924092 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.924092 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.082143 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Re read from file: /home/autes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Re 15.00 186.20700 Re( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 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 ) ( 0.4620462 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4620462 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4620462 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4620462 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4620462 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4620462 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_6 (622) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3C2' 3C2'' -C2 -3C2' -3C2' G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 3C2'-3C2' 3 -3 9 10 -10 -9 3C2''-3C2' 4 -4 12 -11 11 -12 2C6 5 6 2C3 7 8 -E -1 -2C6 -5 -6 -2C3 -7 -8 Cartesian axes number of k points= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1803571), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3607143), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5410714), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1803571), wk = 0.0555556 k( 7) = ( 0.0000000 0.1924501 0.3607143), wk = 0.0555556 k( 8) = ( 0.0000000 0.1924501 -0.5410714), wk = 0.0277778 k( 9) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0277778 k( 10) = ( 0.0000000 0.3849002 0.1803571), wk = 0.0555556 k( 11) = ( 0.0000000 0.3849002 0.3607143), wk = 0.0555556 k( 12) = ( 0.0000000 0.3849002 -0.5410714), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5773503 0.1803571), wk = 0.0277778 k( 15) = ( 0.0000000 -0.5773503 0.3607143), wk = 0.0277778 k( 16) = ( 0.0000000 -0.5773503 -0.5410714), wk = 0.0138889 k( 17) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 18) = ( 0.1666667 0.2886751 0.1803571), wk = 0.0555556 k( 19) = ( 0.1666667 0.2886751 0.3607143), wk = 0.0555556 k( 20) = ( 0.1666667 0.2886751 -0.5410714), wk = 0.0277778 k( 21) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.4811252 0.1803571), wk = 0.1111111 k( 23) = ( 0.1666667 0.4811252 0.3607143), wk = 0.1111111 k( 24) = ( 0.1666667 0.4811252 -0.5410714), wk = 0.0555556 k( 25) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0092593 k( 26) = ( 0.3333333 0.5773503 0.1803571), wk = 0.0185185 k( 27) = ( 0.3333333 0.5773503 0.3607143), wk = 0.0185185 k( 28) = ( 0.3333333 0.5773503 -0.5410714), wk = 0.0092593 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0555556 k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0277778 k( 18) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0555556 k( 19) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0555556 k( 20) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0277778 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.1111111 k( 23) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 24) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 25) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0092593 k( 26) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0185185 k( 27) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 28) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 Dense grid: 60787 G-vectors FFT dimensions: ( 54, 54, 50) Smooth grid: 32943 G-vectors FFT dimensions: ( 45, 45, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 180, 80) NL pseudopotentials 0.21 Mb ( 90, 152) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1267) G-vector shells 0.00 Mb ( 603) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.88 Mb ( 180, 320) Each subspace H/S matrix 1.56 Mb ( 320, 320) Each matrix 0.37 Mb ( 152, 2, 80) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 65.99937, renormalised to 66.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 56.5 secs per-process dynamical memory: 40.0 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 69.9 secs total energy = -549.93036518 Ry Harris-Foulkes estimate = -552.01710199 Ry estimated scf accuracy < 4.60183593 Ry iteration # 2 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.97E-03, avg # of iterations = 3.4 total cpu time spent up to now is 83.8 secs total energy = -551.07096225 Ry Harris-Foulkes estimate = -551.48250813 Ry estimated scf accuracy < 1.30335680 Ry iteration # 3 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.97E-03, avg # of iterations = 1.0 total cpu time spent up to now is 92.4 secs total energy = -551.26668795 Ry Harris-Foulkes estimate = -551.26887629 Ry estimated scf accuracy < 0.03463951 Ry iteration # 4 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.25E-05, avg # of iterations = 4.4 total cpu time spent up to now is 114.6 secs total energy = -551.28355142 Ry Harris-Foulkes estimate = -551.31160914 Ry estimated scf accuracy < 0.05445174 Ry iteration # 5 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.25E-05, avg # of iterations = 4.0 total cpu time spent up to now is 136.2 secs total energy = -551.28712753 Ry Harris-Foulkes estimate = -551.33287594 Ry estimated scf accuracy < 0.18147967 Ry iteration # 6 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.25E-05, avg # of iterations = 1.9 total cpu time spent up to now is 148.5 secs total energy = -551.29848847 Ry Harris-Foulkes estimate = -551.30225327 Ry estimated scf accuracy < 0.01115157 Ry iteration # 7 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.69E-05, avg # of iterations = 4.0 total cpu time spent up to now is 167.5 secs total energy = -551.30475691 Ry Harris-Foulkes estimate = -551.30607579 Ry estimated scf accuracy < 0.00572019 Ry iteration # 8 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.67E-06, avg # of iterations = 1.0 total cpu time spent up to now is 175.7 secs total energy = -551.30497874 Ry Harris-Foulkes estimate = -551.30511470 Ry estimated scf accuracy < 0.00094459 Ry iteration # 9 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-06, avg # of iterations = 3.9 total cpu time spent up to now is 192.8 secs total energy = -551.30514175 Ry Harris-Foulkes estimate = -551.30515112 Ry estimated scf accuracy < 0.00014691 Ry iteration # 10 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.23E-07, avg # of iterations = 1.0 total cpu time spent up to now is 201.4 secs total energy = -551.30514281 Ry Harris-Foulkes estimate = -551.30514496 Ry estimated scf accuracy < 0.00015745 Ry iteration # 11 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.23E-07, avg # of iterations = 1.0 total cpu time spent up to now is 210.3 secs total energy = -551.30511197 Ry Harris-Foulkes estimate = -551.30514858 Ry estimated scf accuracy < 0.00021884 Ry iteration # 12 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.23E-07, avg # of iterations = 1.0 total cpu time spent up to now is 218.9 secs total energy = -551.30510889 Ry Harris-Foulkes estimate = -551.30511928 Ry estimated scf accuracy < 0.00006610 Ry iteration # 13 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 2.0 total cpu time spent up to now is 228.6 secs total energy = -551.30511123 Ry Harris-Foulkes estimate = -551.30511355 Ry estimated scf accuracy < 0.00001544 Ry iteration # 14 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.34E-08, avg # of iterations = 3.8 total cpu time spent up to now is 241.1 secs total energy = -551.30511166 Ry Harris-Foulkes estimate = -551.30511270 Ry estimated scf accuracy < 0.00000351 Ry iteration # 15 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.32E-09, avg # of iterations = 3.6 total cpu time spent up to now is 255.1 secs total energy = -551.30511260 Ry Harris-Foulkes estimate = -551.30511264 Ry estimated scf accuracy < 0.00000011 Ry iteration # 16 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.68E-10, avg # of iterations = 4.8 total cpu time spent up to now is 269.9 secs total energy = -551.30511264 Ry Harris-Foulkes estimate = -551.30511264 Ry estimated scf accuracy < 0.00000004 Ry iteration # 17 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.71E-11, avg # of iterations = 3.4 total cpu time spent up to now is 284.2 secs total energy = -551.30511262 Ry Harris-Foulkes estimate = -551.30511266 Ry estimated scf accuracy < 0.00000006 Ry iteration # 18 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.71E-11, avg # of iterations = 2.2 total cpu time spent up to now is 295.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4147 PWs) bands (ev): -71.8437 -71.8437 -71.8410 -71.8410 -41.7076 -41.7076 -41.6849 -41.6849 -30.7847 -30.7847 -30.7556 -30.7556 -30.7148 -30.7148 -30.6648 -30.6648 -9.7893 -9.7893 -8.4080 -8.4080 -8.3589 -8.3589 -8.0216 -8.0216 -7.7643 -7.7643 -7.6270 -7.6270 2.6819 2.6819 2.9507 2.9507 2.9993 2.9993 3.4258 3.4258 3.5477 3.5477 3.6482 3.6482 5.3046 5.3046 5.3477 5.3477 5.3530 5.3530 5.9978 5.9978 6.0845 6.0845 6.7003 6.7003 7.5717 7.5717 8.0719 8.0719 8.1222 8.1222 8.3348 8.3348 8.3717 8.3717 8.4803 8.4803 9.3742 9.3742 10.4233 10.4233 10.7798 10.7798 10.9446 10.9446 11.1573 11.1573 12.3601 12.3601 14.8376 14.8376 15.2079 15.2079 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 k = 0.0000 0.0000 0.1804 ( 4142 PWs) bands (ev): -71.8435 -71.8435 -71.8412 -71.8412 -41.7073 -41.7049 -41.6876 -41.6852 -30.7887 -30.7713 -30.7528 -30.7471 -30.7283 -30.7106 -30.6742 -30.6683 -9.6716 -9.6712 -8.5977 -8.5867 -8.2604 -8.1506 -8.1082 -8.0438 -7.9796 -7.8369 -7.6140 -7.4860 2.5317 2.5499 2.9872 3.0037 3.0126 3.1842 3.5326 3.7212 3.7308 3.7733 3.9440 4.2541 4.4572 4.5372 5.0745 5.1193 5.4336 5.4365 6.1515 6.1555 6.3568 6.4452 6.9409 6.9620 7.4248 7.4274 7.7238 7.7273 7.9860 8.0253 8.0514 8.0677 8.2369 8.2644 8.3700 8.3886 9.8527 9.8660 9.8674 9.9565 10.3469 10.8238 11.1319 11.5171 11.6247 11.7420 12.1855 12.2851 14.0589 14.3752 15.7890 16.0534 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 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 k = 0.0000 0.0000 0.3607 ( 4142 PWs) bands (ev): -71.8431 -71.8431 -71.8416 -71.8416 -41.7040 -41.6998 -41.6928 -41.6886 -30.7821 -30.7520 -30.7473 -30.7392 -30.7292 -30.7169 -30.6940 -30.6839 -9.3394 -9.3366 -8.6811 -8.6801 -8.5013 -8.4182 -8.3388 -8.2817 -7.8841 -7.7133 -7.5938 -7.3702 2.4504 2.4594 2.7460 2.8907 3.7736 3.7755 3.8545 3.9904 4.1238 4.1698 4.2251 4.3059 4.4222 4.4448 4.5948 4.8853 5.4629 5.4670 5.9445 5.9722 6.4714 6.5057 6.6065 6.6365 7.0413 7.0526 7.1893 7.2544 7.6588 7.7409 8.2964 8.3070 8.3508 8.3645 8.3822 8.3948 9.3488 9.3597 10.1442 10.2900 10.4957 10.7026 11.5975 11.7393 11.7604 12.0323 12.2496 12.3566 13.9287 14.0258 15.2918 15.5243 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 0.0157 0.0000 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 0.0000-0.5411 ( 4112 PWs) bands (ev): -71.8423 -71.8423 -71.8423 -71.8423 -41.6986 -41.6986 -41.6938 -41.6938 -30.7670 -30.7670 -30.7320 -30.7320 -30.7177 -30.7177 -30.7061 -30.7061 -8.8569 -8.8569 -8.8513 -8.8513 -8.6327 -8.6327 -8.6221 -8.6221 -7.6787 -7.6787 -7.4590 -7.4590 2.5721 2.5721 2.6564 2.6564 3.6969 3.6969 3.8603 3.8603 4.5614 4.5614 4.8329 4.8329 4.9808 4.9808 4.9976 4.9976 5.0062 5.0062 5.1831 5.1831 6.5649 6.5649 6.5942 6.5942 6.5961 6.5961 6.6290 6.6290 8.2070 8.2070 8.2106 8.2106 8.3916 8.3916 8.4019 8.4019 9.6263 9.6263 9.7056 9.7056 11.0987 11.0987 11.1948 11.1948 12.0653 12.0653 12.4698 12.4698 14.4665 14.4665 14.5990 14.5990 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 k = 0.0000 0.1925-0.0000 ( 4141 PWs) bands (ev): -71.8435 -71.8435 -71.8412 -71.8412 -41.7069 -41.7056 -41.6868 -41.6856 -30.7821 -30.7817 -30.7548 -30.7502 -30.7176 -30.7163 -30.6725 -30.6661 -9.6681 -9.6679 -8.4432 -8.4298 -8.3631 -8.3307 -8.1138 -8.0381 -7.8774 -7.8606 -7.6815 -7.5238 2.5600 2.6321 2.8348 2.9293 2.9752 3.0444 3.3494 3.3724 3.8012 3.8152 3.9122 3.9503 5.1919 5.2355 5.3647 5.3720 5.6579 5.6808 5.7844 5.9897 6.2617 6.2712 6.5294 6.8458 7.4392 7.5055 7.6647 7.6783 7.8713 7.9086 8.0005 8.0034 8.1964 8.2030 8.4010 8.4048 9.3628 9.3749 10.6091 10.6436 10.8477 10.9556 11.0075 11.1227 11.3105 11.3749 12.1352 12.3958 14.6514 14.7636 15.1302 15.2152 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 k = 0.0000 0.1925 0.1804 ( 4130 PWs) bands (ev): -71.8434 -71.8434 -71.8412 -71.8412 -41.7060 -41.7036 -41.6888 -41.6864 -30.7855 -30.7727 -30.7507 -30.7421 -30.7290 -30.7140 -30.6776 -30.6709 -9.5646 -9.5592 -8.5812 -8.5724 -8.3291 -8.2166 -8.1727 -8.0828 -7.9585 -7.7902 -7.6443 -7.5794 2.5277 2.5524 2.8592 2.8911 3.1898 3.2827 3.4607 3.4846 3.7247 3.7605 4.3722 4.4137 4.5736 4.6027 5.0020 5.1247 5.7366 5.7740 6.1942 6.2142 6.3313 6.5950 6.8023 6.8355 7.2375 7.3045 7.5182 7.5518 7.7251 7.7542 7.9489 7.9735 7.9894 7.9974 8.3338 8.3526 9.8416 9.8550 10.1238 10.2112 10.5930 10.9856 11.1142 11.5216 11.5412 11.7567 12.0499 12.3248 14.1050 14.3584 15.5641 15.8761 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 0.0669 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3607 ( 4127 PWs) bands (ev): -71.8429 -71.8429 -71.8417 -71.8417 -41.7031 -41.6994 -41.6932 -41.6894 -30.7813 -30.7582 -30.7519 -30.7334 -30.7255 -30.7191 -30.6926 -30.6834 -9.2753 -9.2634 -8.6398 -8.6288 -8.5890 -8.5349 -8.2401 -8.1176 -7.9351 -7.7869 -7.6651 -7.4774 2.4779 2.4984 2.9026 3.0408 3.3486 3.4182 3.7957 3.8337 4.0250 4.1176 4.2034 4.2623 4.4317 4.5067 4.9525 5.1101 5.7285 5.7620 5.9590 5.9977 6.4581 6.5076 6.6770 6.7179 7.0997 7.1390 7.2726 7.3311 7.4917 7.5143 8.0163 8.0266 8.1941 8.2009 8.3627 8.3711 9.4711 9.6225 10.1232 10.3605 10.6825 10.8656 11.4835 11.6546 11.7693 11.8749 12.1136 12.2740 14.0306 14.0879 15.2756 15.5519 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 0.0699 0.0000 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 0.1925-0.5411 ( 4114 PWs) bands (ev): -71.8423 -71.8423 -71.8423 -71.8423 -41.6984 -41.6984 -41.6941 -41.6941 -30.7688 -30.7688 -30.7402 -30.7402 -30.7132 -30.7132 -30.7011 -30.7011 -8.8896 -8.8896 -8.8843 -8.8843 -8.5405 -8.5405 -8.4824 -8.4824 -7.7589 -7.7589 -7.5457 -7.5457 2.6466 2.6466 2.7371 2.7371 3.5983 3.5983 3.6924 3.6924 4.1637 4.1637 4.4009 4.4009 5.0299 5.0299 5.0621 5.0621 5.3387 5.3387 5.5294 5.5294 6.5869 6.5869 6.6328 6.6328 6.8931 6.8931 7.0031 7.0031 7.9987 7.9987 8.0166 8.0166 8.2665 8.2665 8.2832 8.2832 9.5962 9.5962 9.8508 9.8508 11.2174 11.2174 11.3189 11.3189 11.8553 11.8553 12.2892 12.2892 14.4873 14.4873 14.6956 14.6956 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 k = 0.0000 0.3849-0.0000 ( 4132 PWs) bands (ev): -71.8431 -71.8431 -71.8415 -71.8415 -41.7038 -41.7018 -41.6907 -41.6887 -30.7760 -30.7742 -30.7474 -30.7472 -30.7233 -30.7156 -30.6852 -30.6753 -9.3468 -9.3455 -8.5190 -8.5153 -8.3895 -8.3217 -8.2809 -8.2406 -8.0208 -7.8558 -7.7548 -7.5382 2.4058 2.4367 2.9413 2.9777 3.0299 3.1734 3.4075 3.4592 4.2686 4.2826 4.6063 4.6966 4.8087 4.8886 5.0944 5.1274 5.6918 5.7039 6.0349 6.0438 6.5015 6.6444 6.7047 6.7787 6.8340 6.8880 6.9537 6.9565 7.6476 7.6948 7.7288 7.7508 8.1172 8.1317 8.3306 8.3496 9.3704 9.4104 10.3456 10.5071 11.1838 11.2054 11.2875 11.4172 11.5096 11.6085 12.0557 12.3723 14.2422 14.3716 15.1168 15.2543 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 k = 0.0000 0.3849 0.1804 ( 4129 PWs) bands (ev): -71.8430 -71.8430 -71.8416 -71.8416 -41.7030 -41.7008 -41.6917 -41.6895 -30.7775 -30.7729 -30.7499 -30.7395 -30.7248 -30.7169 -30.6856 -30.6782 -9.2817 -9.2715 -8.5593 -8.5458 -8.4610 -8.4221 -8.2245 -8.1779 -7.9650 -7.8147 -7.7769 -7.6451 2.5653 2.5723 2.6733 2.7259 3.1431 3.2228 3.8201 3.8325 3.8858 3.9911 4.2903 4.3926 4.8031 4.9717 5.2489 5.3354 5.7512 5.7710 6.1976 6.2609 6.2884 6.3454 6.6790 6.7591 6.9865 7.0518 7.0643 7.0795 7.5783 7.6558 7.8081 7.8383 7.9385 7.9645 8.2070 8.2284 9.6891 9.7947 10.3147 10.3694 10.9403 11.1301 11.3147 11.3765 11.5507 11.6731 12.0365 12.3109 14.2792 14.3278 15.1765 15.4137 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 k = 0.0000 0.3849 0.3607 ( 4114 PWs) bands (ev): -71.8427 -71.8427 -71.8418 -71.8418 -41.7008 -41.6982 -41.6943 -41.6917 -30.7774 -30.7659 -30.7584 -30.7407 -30.7184 -30.7102 -30.6909 -30.6856 -9.1046 -9.0939 -8.6783 -8.6543 -8.5256 -8.4927 -8.1490 -8.0567 -8.0029 -7.9010 -7.8086 -7.7100 2.5097 2.5248 2.9457 3.0348 3.0928 3.2415 3.4553 3.5624 3.9743 4.1352 4.3874 4.5404 4.5660 4.6597 5.2160 5.2817 5.8291 5.8567 6.2937 6.3636 6.4020 6.4706 6.7164 6.7441 6.7984 6.8344 7.1656 7.2488 7.5469 7.5681 7.8637 7.8820 8.0159 8.0392 8.2350 8.2494 9.8862 10.0472 10.1554 10.4913 10.6234 10.9228 11.3943 11.4514 11.6205 11.6837 11.9213 12.0858 14.3129 14.4452 15.2910 15.4142 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 0.9522 0.0070 0.0000 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 0.3849-0.5411 ( 4130 PWs) bands (ev): -71.8423 -71.8423 -71.8423 -71.8423 -41.6978 -41.6978 -41.6949 -41.6949 -30.7706 -30.7706 -30.7537 -30.7537 -30.7042 -30.7042 -30.6961 -30.6961 -8.8882 -8.8882 -8.8826 -8.8826 -8.3746 -8.3746 -8.2681 -8.2681 -7.9373 -7.9373 -7.7460 -7.7460 2.6399 2.6399 2.7191 2.7191 3.4963 3.4963 3.6317 3.6317 3.8264 3.8264 4.0381 4.0381 5.2385 5.2385 5.2686 5.2686 5.7599 5.7599 5.8261 5.8261 6.5666 6.5666 6.6182 6.6182 6.9847 6.9847 7.0829 7.0829 7.9087 7.9087 7.9429 7.9429 8.1478 8.1478 8.1607 8.1607 9.7595 9.7595 10.1585 10.1585 11.1923 11.1923 11.3888 11.3888 11.5314 11.5314 11.8917 11.8917 14.6846 14.6846 14.9298 14.9298 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 0.0056 0.0056 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 = 0.0000-0.5774 0.0000 ( 4108 PWs) bands (ev): -71.8427 -71.8427 -71.8417 -71.8417 -41.7001 -41.7001 -41.6923 -41.6923 -30.7704 -30.7704 -30.7466 -30.7466 -30.7187 -30.7187 -30.6869 -30.6869 -9.0618 -9.0618 -8.5792 -8.5792 -8.5296 -8.5296 -8.3489 -8.3489 -7.8955 -7.8955 -7.6851 -7.6851 2.3781 2.3781 2.8647 2.8647 3.2983 3.2983 3.7199 3.7199 4.4805 4.4805 4.7300 4.7300 4.8178 4.8178 5.3990 5.3990 5.4766 5.4766 5.6139 5.6139 6.1692 6.1692 6.5016 6.5016 6.8914 6.8914 7.2368 7.2368 7.6452 7.6452 7.6842 7.6842 8.1975 8.1975 8.2772 8.2772 9.5599 9.5599 9.9501 9.9501 11.4068 11.4068 11.5150 11.5150 11.5441 11.5441 12.2630 12.2630 14.0904 14.0904 15.1453 15.1453 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 k = 0.0000-0.5774 0.1804 ( 4130 PWs) bands (ev): -71.8427 -71.8427 -71.8419 -71.8419 -41.7001 -41.6993 -41.6932 -41.6924 -30.7722 -30.7713 -30.7522 -30.7429 -30.7172 -30.7170 -30.6883 -30.6856 -9.0416 -9.0402 -8.6071 -8.5889 -8.5208 -8.5201 -8.3118 -8.2826 -7.9480 -7.8918 -7.7216 -7.7212 2.5200 2.5353 2.7252 2.7648 3.0913 3.2123 3.7041 3.7640 4.1858 4.2181 4.8209 4.8242 4.9557 5.0691 5.2763 5.2864 5.4641 5.4696 5.6955 5.8226 6.2488 6.2665 6.4623 6.5188 6.9751 7.0498 7.3177 7.3814 7.6599 7.7444 7.8164 7.8242 7.8815 7.8933 8.1311 8.1397 9.7022 9.8222 10.1456 10.1764 11.1399 11.1422 11.3184 11.3831 11.6480 11.6633 12.1261 12.2309 14.3328 14.5039 14.9913 14.9943 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 0.0143 0.0015 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 = 0.0000-0.5774 0.3607 ( 4122 PWs) bands (ev): -71.8425 -71.8425 -71.8420 -71.8420 -41.6990 -41.6976 -41.6950 -41.6936 -30.7734 -30.7690 -30.7607 -30.7498 -30.7086 -30.7081 -30.6907 -30.6886 -8.9757 -8.9756 -8.7284 -8.7227 -8.4055 -8.3923 -8.1839 -8.1598 -8.0469 -7.9743 -7.8295 -7.7924 2.5072 2.5230 2.8169 2.9391 3.0110 3.1941 3.3704 3.4115 4.2509 4.2863 4.4800 4.5574 4.9329 4.9999 5.2322 5.2488 5.7762 5.8305 5.9489 5.9868 6.4046 6.4364 6.7715 6.8275 6.8506 6.8825 6.9775 7.0450 7.7138 7.7297 7.9321 7.9524 8.0379 8.0883 8.1240 8.1309 9.9133 10.1780 10.3536 10.5144 10.7293 10.8565 11.1044 11.3805 11.5421 11.6123 11.8481 12.0180 14.7805 14.8548 14.9505 15.0893 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 0.0013 0.0000 0.0000 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 = 0.0000-0.5774-0.5411 ( 4120 PWs) bands (ev): -71.8422 -71.8422 -71.8422 -71.8422 -41.6971 -41.6971 -41.6955 -41.6955 -30.7693 -30.7693 -30.7611 -30.7611 -30.6974 -30.6974 -30.6970 -30.6970 -8.8658 -8.8658 -8.8657 -8.8657 -8.2353 -8.2353 -8.2263 -8.2263 -7.9867 -7.9867 -7.9116 -7.9116 2.5697 2.5697 2.5879 2.5879 3.5611 3.5611 3.5871 3.5871 3.8703 3.8703 3.9086 3.9086 5.5692 5.5692 5.6517 5.6517 5.8351 5.8351 5.8716 5.8716 6.1390 6.1390 6.1645 6.1645 7.1551 7.1551 7.2062 7.2062 7.9908 7.9908 7.9914 7.9914 8.0841 8.0841 8.0932 8.0932 10.0495 10.0495 10.3492 10.3492 10.9771 10.9771 11.2014 11.2014 11.5690 11.5690 11.6660 11.6660 14.9507 14.9507 15.0252 15.0252 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 0.9442 0.9442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 4129 PWs) bands (ev): -71.8433 -71.8433 -71.8414 -71.8414 -41.7047 -41.7028 -41.6897 -41.6877 -30.7784 -30.7753 -30.7497 -30.7479 -30.7208 -30.7167 -30.6822 -30.6724 -9.4448 -9.4442 -8.5206 -8.5174 -8.3341 -8.3123 -8.1612 -8.1527 -8.0002 -7.9518 -7.7293 -7.5285 2.4653 2.4913 2.8243 2.9490 3.2054 3.2313 3.4349 3.4705 3.7424 3.7455 4.5700 4.6396 5.0271 5.0731 5.2052 5.2278 5.5488 5.5864 6.1660 6.2147 6.5154 6.5159 6.6051 6.7353 6.7585 6.7963 7.5832 7.6061 7.7052 7.7743 7.7907 7.7986 7.8328 7.8340 8.3349 8.3384 9.3565 9.3638 10.5689 10.8301 10.9350 11.1112 11.2315 11.2362 11.3947 11.6412 12.0302 12.4210 14.2696 14.4330 15.2383 15.3301 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 k = 0.1667 0.2887 0.1804 ( 4109 PWs) bands (ev): -71.8431 -71.8431 -71.8414 -71.8414 -41.7039 -41.7015 -41.6908 -41.6885 -30.7798 -30.7730 -30.7495 -30.7395 -30.7254 -30.7176 -30.6832 -30.6761 -9.3671 -9.3574 -8.5777 -8.5683 -8.3963 -8.3321 -8.2224 -8.1329 -7.9766 -7.7865 -7.7589 -7.6461 2.5814 2.6025 2.6439 2.6966 3.4097 3.4182 3.5609 3.6295 3.8301 3.8894 4.2074 4.2756 4.7362 4.7995 5.2567 5.3301 5.8372 5.8673 6.3207 6.3760 6.3848 6.4826 6.5741 6.6738 6.8929 6.9132 7.4044 7.4662 7.5987 7.6099 7.8067 7.8530 7.8961 7.9017 8.1607 8.1969 9.7406 9.8097 10.3503 10.4099 10.8567 11.0988 11.2872 11.3247 11.5160 11.6870 12.0362 12.3469 14.1892 14.2958 15.3726 15.6359 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 k = 0.1667 0.2887 0.3607 ( 4127 PWs) bands (ev): -71.8428 -71.8428 -71.8418 -71.8418 -41.7015 -41.6986 -41.6940 -41.6911 -30.7790 -30.7658 -30.7548 -30.7359 -30.7227 -30.7139 -30.6903 -30.6847 -9.1534 -9.1405 -8.6511 -8.6271 -8.5518 -8.5412 -8.1846 -8.0602 -7.9643 -7.8830 -7.7639 -7.6509 2.5015 2.5227 2.9796 3.0361 3.1152 3.2235 3.7000 3.7469 3.9555 4.1283 4.1555 4.2377 4.4941 4.5674 5.3276 5.3915 5.8068 5.8382 6.1454 6.2221 6.4608 6.4959 6.7504 6.7716 6.8623 6.9900 7.3284 7.3402 7.4910 7.5146 7.8130 7.8262 8.0079 8.0296 8.2597 8.2687 9.8127 9.9537 10.1670 10.4108 10.6710 10.9340 11.4179 11.4731 11.6599 11.7432 11.9818 12.1305 14.2094 14.3157 15.3182 15.6155 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 0.9999 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.5411 ( 4132 PWs) bands (ev): -71.8423 -71.8423 -71.8423 -71.8423 -41.6980 -41.6980 -41.6947 -41.6947 -30.7713 -30.7713 -30.7485 -30.7485 -30.7095 -30.7095 -30.6951 -30.6951 -8.8885 -8.8885 -8.8822 -8.8822 -8.4307 -8.4307 -8.3308 -8.3308 -7.8838 -7.8838 -7.6821 -7.6821 2.6698 2.6698 2.7631 2.7631 3.4224 3.4224 3.5236 3.5236 4.0096 4.0096 4.1891 4.1891 5.1296 5.1296 5.1539 5.1539 5.6614 5.6614 5.7736 5.7736 6.6572 6.6572 6.7638 6.7638 6.9399 6.9399 7.0573 7.0573 7.8899 7.8899 7.9139 7.9139 8.1603 8.1603 8.1724 8.1724 9.6907 9.6907 10.0732 10.0732 11.2333 11.2333 11.4001 11.4001 11.5810 11.5810 12.0059 12.0059 14.6202 14.6202 14.8816 14.8816 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 0.7478 0.7478 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 4100 PWs) bands (ev): -71.8426 -71.8426 -71.8418 -71.8418 -41.7010 -41.6991 -41.6932 -41.6913 -30.7721 -30.7671 -30.7509 -30.7457 -30.7218 -30.7113 -30.6918 -30.6841 -9.0918 -9.0889 -8.6059 -8.6004 -8.5297 -8.5035 -8.2544 -8.1344 -8.0348 -7.8719 -7.8404 -7.6525 2.4231 2.4295 3.0376 3.0752 3.2593 3.3337 3.6548 3.7281 4.1371 4.1610 4.5755 4.6611 4.7755 4.9147 5.0235 5.1087 5.4025 5.5496 5.8923 5.9567 6.3223 6.3760 6.6887 6.7916 6.9581 7.0404 7.1501 7.2102 7.6304 7.6736 7.7453 7.7624 7.8672 7.8783 8.2247 8.2272 9.5035 9.5920 10.0850 10.3053 11.1309 11.1864 11.3890 11.4162 11.6437 11.8609 12.1261 12.4139 13.8779 13.9905 15.3573 15.4402 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 0.5536 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1804 ( 4120 PWs) bands (ev): -71.8427 -71.8427 -71.8419 -71.8419 -41.7005 -41.6987 -41.6938 -41.6920 -30.7737 -30.7693 -30.7526 -30.7432 -30.7203 -30.7126 -30.6897 -30.6850 -9.0620 -9.0589 -8.6083 -8.5814 -8.5291 -8.5082 -8.2597 -8.1634 -8.0168 -7.9362 -7.7834 -7.6932 2.5126 2.5465 2.7349 2.7635 3.3432 3.4336 3.7756 3.8359 4.0046 4.1190 4.3807 4.4556 4.7157 4.8560 5.1626 5.1887 5.5760 5.6793 6.0692 6.1235 6.3653 6.4075 6.7230 6.7747 6.9033 6.9217 7.3166 7.3413 7.5819 7.5977 7.7380 7.7843 7.8622 7.8757 8.0866 8.1122 9.7362 9.8594 10.2149 10.3827 10.9688 11.0944 11.1353 11.3470 11.6512 11.7533 12.1078 12.3210 14.1394 14.3230 15.2276 15.3268 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.3607 ( 4136 PWs) bands (ev): -71.8425 -71.8425 -71.8421 -71.8421 -41.6991 -41.6974 -41.6953 -41.6936 -30.7757 -30.7713 -30.7558 -30.7469 -30.7144 -30.7091 -30.6893 -30.6869 -8.9773 -8.9744 -8.6882 -8.6659 -8.4894 -8.4578 -8.1937 -8.1176 -8.0718 -7.9886 -7.8236 -7.7364 2.4866 2.4988 2.7862 2.8943 3.0326 3.0969 3.7111 3.7626 3.9418 4.0609 4.3540 4.4427 4.9506 5.0040 5.3240 5.3520 5.6783 5.7666 6.0341 6.0639 6.3883 6.4679 6.6980 6.7736 6.9739 6.9982 7.2107 7.2297 7.6700 7.6768 7.7109 7.7285 7.9955 8.0483 8.1705 8.1899 10.0373 10.2082 10.3367 10.4324 10.7048 10.8615 11.0718 11.3184 11.4811 11.6340 11.9183 12.0577 14.5799 14.7734 15.2846 15.3864 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 0.9764 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.5411 ( 4142 PWs) bands (ev): -71.8423 -71.8423 -71.8423 -71.8423 -41.6972 -41.6972 -41.6956 -41.6956 -30.7741 -30.7741 -30.7541 -30.7541 -30.7077 -30.7077 -30.6894 -30.6894 -8.8458 -8.8458 -8.8387 -8.8387 -8.3592 -8.3592 -8.2392 -8.2392 -7.9804 -7.9804 -7.8253 -7.8253 2.5726 2.5726 2.6236 2.6236 3.2419 3.2419 3.4394 3.4394 4.1506 4.1506 4.2534 4.2534 5.3507 5.3507 5.4004 5.4004 5.8569 5.8569 5.9469 5.9469 6.2201 6.2201 6.3305 6.3305 7.1744 7.1744 7.2505 7.2505 7.9298 7.9298 7.9608 7.9608 8.0453 8.0453 8.0600 8.0600 10.0193 10.0193 10.4113 10.4113 10.9144 10.9144 11.1894 11.1894 11.5610 11.5610 11.7229 11.7229 14.9706 14.9706 15.1647 15.1647 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 0.9936 0.9936 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 4083 PWs) bands (ev): -71.8422 -71.8422 -71.8422 -71.8422 -41.6981 -41.6961 -41.6961 -41.6942 -30.7656 -30.7656 -30.7510 -30.7510 -30.7198 -30.7010 -30.6955 -30.6955 -8.8328 -8.8117 -8.7373 -8.7373 -8.6533 -8.6533 -8.0703 -8.0703 -8.0556 -7.8793 -7.8793 -7.8755 2.4636 2.4636 3.2979 3.4093 3.4246 3.4246 3.9547 3.9547 4.0196 4.0832 4.0874 4.0874 4.5005 4.8223 4.8223 4.9277 5.6149 5.6149 5.8057 5.8057 6.6258 6.6258 6.9811 7.0226 7.0970 7.0970 7.1780 7.1800 7.1800 7.2406 7.7282 7.7282 8.0370 8.0594 8.0731 8.0731 9.8073 9.8073 9.8095 10.1591 10.9486 10.9486 11.4290 11.4290 11.8941 12.0898 12.0898 12.4138 13.6841 13.6841 15.7640 15.7645 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 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1804 ( 4113 PWs) bands (ev): -71.8423 -71.8423 -71.8422 -71.8422 -41.6979 -41.6963 -41.6962 -41.6946 -30.7726 -30.7649 -30.7510 -30.7509 -30.7190 -30.7028 -30.6968 -30.6890 -8.9076 -8.8686 -8.6841 -8.6309 -8.6044 -8.5613 -8.1960 -8.1446 -8.0698 -8.0163 -7.8200 -7.7291 2.5152 2.5624 2.7870 2.7894 3.6225 3.6657 3.9126 3.9379 4.1172 4.1280 4.1361 4.2662 4.6030 4.6481 4.7548 4.9071 5.4651 5.5797 6.3028 6.4910 6.6299 6.6328 6.8691 6.9149 6.9174 6.9961 7.0670 7.1081 7.4143 7.4875 7.5809 7.6504 7.8554 7.8786 8.2015 8.2213 9.8625 9.9999 10.1548 10.4394 10.6527 10.8521 11.2254 11.2964 11.7424 11.8139 12.1653 12.3512 13.9666 14.2635 15.3664 15.4234 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 0.9985 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3607 ( 4125 PWs) bands (ev): -71.8423 -71.8423 -71.8423 -71.8423 -41.6973 -41.6963 -41.6963 -41.6954 -30.7779 -30.7712 -30.7508 -30.7508 -30.7164 -30.7070 -30.6912 -30.6843 -8.8934 -8.8860 -8.6653 -8.6153 -8.5421 -8.4964 -8.2397 -8.1705 -8.1310 -8.0229 -7.8282 -7.6953 2.4544 2.4881 2.7150 2.8367 2.9921 3.0012 3.6691 3.9169 4.1543 4.1620 4.4856 4.5498 4.7661 4.8616 5.3672 5.4062 5.6699 5.8158 5.9195 5.9787 6.1445 6.2954 7.0114 7.1347 7.1827 7.1896 7.2113 7.2272 7.3904 7.3975 7.6972 7.7002 7.8837 7.9439 8.2665 8.2726 10.1681 10.2927 10.4864 10.5157 10.5822 10.8216 10.9593 11.0502 11.4370 11.5278 11.9717 12.0923 14.8109 15.1580 15.2199 15.2233 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 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.5411 ( 4128 PWs) bands (ev): -71.8423 -71.8423 -71.8423 -71.8423 -41.6964 -41.6964 -41.6964 -41.6964 -30.7773 -30.7773 -30.7507 -30.7507 -30.7121 -30.7121 -30.6853 -30.6853 -8.7913 -8.7913 -8.7883 -8.7883 -8.4259 -8.4259 -8.2980 -8.2980 -7.9581 -7.9581 -7.8199 -7.8199 2.5365 2.5365 2.5612 2.5612 3.0773 3.0773 3.3221 3.3221 4.4899 4.4899 4.5041 4.5041 5.3627 5.3627 5.5431 5.5431 5.6132 5.6132 5.6862 5.6862 6.2557 6.2557 6.3728 6.3728 7.3107 7.3107 7.3831 7.3831 7.8978 7.8978 7.9169 7.9169 7.9547 7.9547 7.9763 7.9763 10.2226 10.2226 10.6308 10.6308 10.7203 10.7203 10.9638 10.9638 11.6069 11.6069 11.6223 11.6223 15.3700 15.3700 15.4138 15.4138 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.0880 ev ! total energy = -551.30511263 Ry Harris-Foulkes estimate = -551.30511263 Ry estimated scf accuracy < 7.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -169.42315068 Ry hartree contribution = 116.01570335 Ry xc contribution = -123.29898676 Ry ewald contribution = -374.59853703 Ry smearing contrib. (-TS) = -0.00014150 Ry convergence has been achieved in 18 iterations Writing output data file ReO3.save init_run : 9.77s CPU 27.14s WALL ( 1 calls) electrons : 234.92s CPU 240.07s WALL ( 1 calls) Called by init_run: wfcinit : 3.10s CPU 4.28s WALL ( 1 calls) potinit : 0.72s CPU 2.66s WALL ( 1 calls) Called by electrons: c_bands : 207.12s CPU 208.47s WALL ( 18 calls) sum_band : 23.77s CPU 24.91s WALL ( 18 calls) v_of_rho : 0.52s CPU 1.50s WALL ( 19 calls) v_h : 0.01s CPU 0.03s WALL ( 19 calls) v_xc : 0.50s CPU 1.07s WALL ( 19 calls) newd : 3.06s CPU 3.51s WALL ( 19 calls) mix_rho : 0.61s CPU 1.74s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.37s WALL ( 1036 calls) cegterg : 202.42s CPU 203.42s WALL ( 504 calls) Called by sum_band: sum_band:bec : 2.60s CPU 2.72s WALL ( 504 calls) addusdens : 1.05s CPU 1.10s WALL ( 18 calls) Called by *egterg: h_psi : 84.82s CPU 86.48s WALL ( 1889 calls) s_psi : 9.79s CPU 10.05s WALL ( 1889 calls) g_psi : 0.16s CPU 0.17s WALL ( 1357 calls) cdiaghg : 70.29s CPU 70.26s WALL ( 1861 calls) cegterg:over : 16.89s CPU 16.58s WALL ( 1357 calls) cegterg:upda : 3.36s CPU 3.68s WALL ( 1357 calls) cegterg:last : 1.87s CPU 1.97s WALL ( 504 calls) Called by h_psi: h_psi:vloc : 64.33s CPU 65.18s WALL ( 1889 calls) h_psi:vnl : 20.34s CPU 21.06s WALL ( 1889 calls) add_vuspsi : 7.24s CPU 7.79s WALL ( 1889 calls) General routines calbec : 18.17s CPU 18.23s WALL ( 2393 calls) fft : 1.11s CPU 2.74s WALL ( 573 calls) ffts : 0.04s CPU 0.21s WALL ( 148 calls) fftw : 73.02s CPU 73.62s WALL ( 482788 calls) interpolate : 0.22s CPU 0.38s WALL ( 148 calls) Parallel routines fft_scatter : 45.14s CPU 45.84s WALL ( 483509 calls) PWSCF : 4m12.51s CPU 5m13.89s WALL This run was terminated on: 6:30: 7 31Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=