Program PWSCF v.5.4.0 starts on 11Feb2017 at 6:10:37 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 71 28 8 2429 604 97 Max 72 29 9 2434 620 100 Sum 2587 1039 313 87555 22075 3527 bravais-lattice index = 14 lattice parameter (alat) = 9.4325 a.u. unit-cell volume = 593.4253 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 62.00 number of Kohn-Sham states= 74 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 424.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.432504 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 Au 11.00 196.96660 Au( 1.00) Ni 10.00 58.69340 Ni( 1.00) Y 11.00 88.90590 Y( 1.00) 6 Sym. Ops. (no inversion) found 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 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 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 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 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 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 = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 87555 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 22075 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 162, 74) NL pseudopotentials 0.25 Mb ( 81, 204) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2434) G-vector shells 0.00 Mb ( 552) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.73 Mb ( 162, 296) Each subspace H/S matrix 0.08 Mb ( 74, 74) Each matrix 0.46 Mb ( 204, 2, 74) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 61.99482, renormalised to 62.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 7.4 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 14.5 secs total energy = -566.13337381 Ry Harris-Foulkes estimate = -571.54991829 Ry estimated scf accuracy < 6.19484884 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.99E-03, avg # of iterations = 4.4 negative rho (up, down): 9.611E-04 0.000E+00 total cpu time spent up to now is 26.1 secs total energy = -558.87102324 Ry Harris-Foulkes estimate = -586.91456309 Ry estimated scf accuracy < 134.35257771 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.99E-03, avg # of iterations = 4.9 negative rho (up, down): 2.418E-03 0.000E+00 total cpu time spent up to now is 38.2 secs total energy = -570.84475476 Ry Harris-Foulkes estimate = -572.15152361 Ry estimated scf accuracy < 3.34008990 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-03, avg # of iterations = 2.0 negative rho (up, down): 1.308E-03 0.000E+00 total cpu time spent up to now is 44.5 secs total energy = -571.07398055 Ry Harris-Foulkes estimate = -571.13177721 Ry estimated scf accuracy < 0.59758929 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.64E-04, avg # of iterations = 2.6 total cpu time spent up to now is 50.8 secs total energy = -570.96727334 Ry Harris-Foulkes estimate = -571.09705051 Ry estimated scf accuracy < 0.45775301 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-04, avg # of iterations = 4.5 total cpu time spent up to now is 58.9 secs total energy = -571.01037841 Ry Harris-Foulkes estimate = -571.02646913 Ry estimated scf accuracy < 0.16398555 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-04, avg # of iterations = 3.9 total cpu time spent up to now is 66.2 secs total energy = -571.01308880 Ry Harris-Foulkes estimate = -571.02573105 Ry estimated scf accuracy < 0.09105713 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-04, avg # of iterations = 2.5 total cpu time spent up to now is 72.7 secs total energy = -571.00715387 Ry Harris-Foulkes estimate = -571.01722753 Ry estimated scf accuracy < 0.02999909 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-05, avg # of iterations = 4.7 total cpu time spent up to now is 82.2 secs total energy = -571.01399772 Ry Harris-Foulkes estimate = -571.01415773 Ry estimated scf accuracy < 0.00048358 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.80E-07, avg # of iterations = 3.9 total cpu time spent up to now is 92.2 secs total energy = -571.01409971 Ry Harris-Foulkes estimate = -571.01418364 Ry estimated scf accuracy < 0.00031451 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-07, avg # of iterations = 2.6 total cpu time spent up to now is 99.9 secs total energy = -571.01411426 Ry Harris-Foulkes estimate = -571.01415136 Ry estimated scf accuracy < 0.00009960 Ry iteration # 12 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-07, avg # of iterations = 2.0 total cpu time spent up to now is 107.3 secs total energy = -571.01413018 Ry Harris-Foulkes estimate = -571.01413149 Ry estimated scf accuracy < 0.00000432 Ry iteration # 13 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-09, avg # of iterations = 3.6 total cpu time spent up to now is 117.1 secs total energy = -571.01413125 Ry Harris-Foulkes estimate = -571.01413232 Ry estimated scf accuracy < 0.00000254 Ry iteration # 14 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-09, avg # of iterations = 2.1 total cpu time spent up to now is 124.7 secs total energy = -571.01413180 Ry Harris-Foulkes estimate = -571.01413188 Ry estimated scf accuracy < 0.00000028 Ry iteration # 15 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-10, avg # of iterations = 2.9 total cpu time spent up to now is 132.7 secs total energy = -571.01413184 Ry Harris-Foulkes estimate = -571.01413185 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-11, avg # of iterations = 2.8 total cpu time spent up to now is 140.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2733 PWs) bands (ev): -28.4441 -28.4441 -9.5204 -9.5204 -8.1032 -8.1032 -8.1032 -8.1032 5.2030 5.2030 7.9437 7.9437 7.9437 7.9437 8.9939 8.9939 9.1703 9.1703 9.1703 9.1703 9.2476 9.2476 10.4153 10.4153 10.4153 10.4153 10.5329 10.5329 10.7040 10.7040 10.7930 10.7930 10.7930 10.7930 10.9376 10.9376 10.9376 10.9376 12.3573 12.3573 12.3573 12.3573 12.4137 12.4137 12.4713 12.4713 12.4714 12.4714 12.5637 12.5637 12.5637 12.5637 12.5895 12.5895 13.3721 13.3721 13.4143 13.4143 13.4143 13.4143 13.4409 13.4409 13.6824 13.6824 13.6824 13.6824 13.7358 13.7358 15.5484 15.5484 15.5484 15.5484 16.9641 16.9641 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2041 ( 2722 PWs) bands (ev): -28.4438 -28.4438 -9.5223 -9.5223 -8.1089 -8.1089 -8.1035 -8.1034 5.5056 5.5056 7.8421 7.9264 7.9264 8.0117 8.9288 8.9288 8.9991 9.1860 9.1860 9.3000 9.3000 9.3611 10.1712 10.1712 10.3723 10.4779 10.5125 10.5125 10.7557 10.7557 10.8591 10.8710 10.8710 10.8996 11.0443 11.0443 11.0556 11.1051 12.1571 12.1571 12.1967 12.2814 12.2814 12.2855 12.4210 12.4370 12.4470 12.4470 12.5434 12.5434 12.5902 12.5986 12.5986 12.6554 12.6578 12.6578 12.9671 12.9744 12.9744 13.0156 13.4037 13.4037 13.7257 13.7257 13.8372 13.9100 14.2987 14.2987 15.6690 15.6874 15.6874 15.7154 17.3893 17.3893 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 0.9997 0.0000 0.0000 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 0.4082 ( 2695 PWs) bands (ev): -28.4432 -28.4432 -9.5259 -9.5259 -8.1199 -8.1199 -8.1039 -8.1039 6.3322 6.3322 7.8102 7.8862 7.8862 7.9693 8.6593 8.6593 8.9593 8.9593 9.0214 9.2642 9.2642 9.3606 10.1198 10.1198 10.5014 10.5954 10.6425 10.6425 10.6893 10.6893 10.9710 10.9710 10.9724 10.9990 11.3765 11.3765 11.3817 11.4888 11.6251 11.6251 11.9023 11.9469 11.9469 11.9760 11.9944 11.9944 12.2038 12.2234 12.2716 12.2716 12.4756 12.4756 12.4828 12.5239 12.5874 12.5874 12.6748 12.6748 12.7364 12.7513 13.4032 13.4032 13.9880 13.9880 14.1533 14.1756 14.2135 14.2135 15.9648 15.9847 15.9847 16.0584 16.9796 16.9796 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 0.0000 0.0000 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 0.0000-0.6124 ( 2764 PWs) bands (ev): -28.4430 -28.4430 -9.5278 -9.5278 -8.1253 -8.1253 -8.1042 -8.1042 7.2205 7.2205 7.7130 7.7130 7.8712 7.8712 8.0601 8.0601 8.8724 8.8724 9.1719 9.1719 9.1941 9.1941 10.3417 10.3417 10.6492 10.6492 10.7330 10.7330 10.7527 10.7527 11.0665 11.0665 11.0887 11.0887 11.1494 11.1494 11.5538 11.5538 11.5633 11.5633 11.7780 11.7780 11.8063 11.8063 11.9149 11.9149 12.0162 12.0162 12.0265 12.0265 12.4421 12.4421 12.4511 12.4511 12.5207 12.5207 12.6130 12.6130 12.6676 12.6676 13.4022 13.4022 13.9953 13.9953 14.2265 14.2265 14.4029 14.4029 16.3123 16.3123 16.3959 16.3959 16.5064 16.5064 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 0.0000 0.0000 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 0.1925-0.0680 ( 2722 PWs) bands (ev): -28.4438 -28.4438 -9.5223 -9.5223 -8.1089 -8.1089 -8.1035 -8.1034 5.5056 5.5056 7.8420 7.9264 7.9264 8.0117 8.9288 8.9288 8.9991 9.1860 9.1860 9.3000 9.3000 9.3611 10.1712 10.1712 10.3723 10.4779 10.5125 10.5125 10.7557 10.7557 10.8591 10.8710 10.8710 10.8996 11.0443 11.0443 11.0556 11.1051 12.1571 12.1571 12.1967 12.2814 12.2814 12.2855 12.4210 12.4370 12.4470 12.4470 12.5434 12.5434 12.5902 12.5986 12.5986 12.6554 12.6578 12.6578 12.9671 12.9744 12.9744 13.0156 13.4037 13.4037 13.7257 13.7257 13.8372 13.9100 14.2987 14.2987 15.6690 15.6874 15.6874 15.7154 17.3893 17.3893 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 0.9997 0.0000 0.0000 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 0.1361 ( 2738 PWs) bands (ev): -28.4437 -28.4437 -9.5229 -9.5229 -8.1091 -8.1091 -8.1052 -8.1052 5.6054 5.6054 7.8238 7.8238 8.0050 8.0050 8.8798 8.8798 9.1499 9.1499 9.2105 9.2105 9.4212 9.4212 10.2653 10.2653 10.3578 10.3579 10.4426 10.4426 10.6927 10.6927 10.9425 10.9425 10.9988 10.9988 11.0250 11.0250 11.0365 11.0365 12.1161 12.1161 12.2124 12.2124 12.2571 12.2571 12.3234 12.3234 12.3891 12.3891 12.4730 12.4730 12.5449 12.5449 12.6206 12.6206 12.8023 12.8023 12.9799 12.9799 13.0205 13.0205 13.1769 13.1769 13.5992 13.5992 13.9757 13.9757 14.1031 14.1031 15.7613 15.7613 16.0324 16.0324 17.6239 17.6239 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 0.9996 0.9996 0.0245 0.0245 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 0.3402 ( 2729 PWs) bands (ev): -28.4433 -28.4432 -9.5260 -9.5258 -8.1174 -8.1173 -8.1065 -8.1063 6.2512 6.2533 7.7432 7.7966 7.9592 8.0017 8.7562 8.8027 9.0043 9.0313 9.1602 9.2741 9.4528 9.4681 10.1330 10.1423 10.3797 10.4287 10.5072 10.5351 10.7810 10.7966 10.9929 10.9951 11.0291 11.0471 11.1704 11.1840 11.3165 11.3697 11.6675 11.6722 11.8572 11.8921 11.9953 12.0077 12.0757 12.0804 12.2442 12.2863 12.3645 12.3969 12.4484 12.4758 12.5231 12.5336 12.5563 12.6107 12.6824 12.7269 12.8734 12.8746 13.1259 13.1405 13.2434 13.2646 14.2195 14.2446 14.3929 14.4212 16.0231 16.0520 16.3011 16.3967 17.2662 17.2834 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 0.5163 0.2673 0.0002 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 0.1925-0.6804 ( 2734 PWs) bands (ev): -28.4429 -28.4429 -9.5285 -9.5280 -8.1239 -8.1236 -8.1075 -8.1074 7.1668 7.1995 7.7012 7.8099 7.8983 7.9292 8.1850 8.4211 8.8277 8.8598 9.1320 9.1725 9.3176 9.3657 10.3459 10.3525 10.5042 10.5322 10.6686 10.7007 10.7885 10.8064 10.9732 11.0002 11.0834 11.1042 11.2021 11.2463 11.3957 11.3969 11.5148 11.5423 11.6406 11.6567 11.7683 11.7863 11.8713 11.9399 12.0159 12.0727 12.1310 12.1946 12.3728 12.4090 12.4762 12.5000 12.5463 12.5583 12.6120 12.6273 12.7079 12.7182 13.1533 13.1621 13.2363 13.2487 14.2947 14.4113 14.5001 14.5013 16.4070 16.4422 16.4629 16.4964 16.8410 16.8468 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 0.1245 0.0693 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 2732 PWs) bands (ev): -28.4430 -28.4429 -9.5279 -9.5274 -8.1225 -8.1220 -8.1072 -8.1071 6.8604 6.8817 7.7784 7.8434 7.8791 7.9489 8.4223 8.5638 8.8112 8.8965 9.1321 9.2111 9.2561 9.4623 10.2370 10.2618 10.4148 10.4336 10.6755 10.6994 10.8069 10.8636 11.0146 11.0686 11.1118 11.1121 11.1907 11.2349 11.3975 11.4195 11.4695 11.5192 11.6409 11.6740 11.7974 11.8207 11.9433 12.0098 12.1081 12.1296 12.1648 12.1814 12.4495 12.4586 12.4624 12.5488 12.5567 12.5832 12.6061 12.6546 12.7285 12.7344 13.1676 13.1714 13.2221 13.2397 14.2448 14.2726 14.6790 14.7651 16.0689 16.1138 16.4617 16.5064 16.7285 16.7574 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 0.0475 0.0363 0.0009 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 2716 PWs) bands (ev): -28.4434 -28.4434 -9.5248 -9.5246 -8.1150 -8.1147 -8.1053 -8.1052 5.9804 5.9819 7.7910 7.8806 7.9157 8.0107 8.7960 8.9061 8.9486 9.0496 9.1451 9.3360 9.3372 9.4791 10.1157 10.1551 10.2528 10.2756 10.6351 10.7087 10.7340 10.7511 10.9538 10.9639 10.9874 11.0700 11.1534 11.1712 11.1903 11.2610 11.8543 11.8670 11.9740 12.0274 12.0663 12.1153 12.1461 12.1533 12.2992 12.3218 12.3755 12.4113 12.4880 12.5326 12.5695 12.5894 12.6263 12.6577 12.7927 12.7956 12.8602 12.8639 13.2409 13.2583 13.3561 13.4442 13.9330 13.9384 14.7164 14.7388 15.7869 15.8261 16.1796 16.2697 17.2659 17.3757 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 0.0002 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 0.3849-0.1361 ( 2695 PWs) bands (ev): -28.4432 -28.4432 -9.5259 -9.5259 -8.1199 -8.1199 -8.1039 -8.1039 6.3322 6.3322 7.8102 7.8862 7.8862 7.9693 8.6593 8.6593 8.9593 8.9593 9.0214 9.2642 9.2642 9.3606 10.1198 10.1198 10.5014 10.5954 10.6425 10.6425 10.6893 10.6893 10.9710 10.9710 10.9724 10.9990 11.3765 11.3765 11.3817 11.4888 11.6251 11.6251 11.9023 11.9469 11.9469 11.9760 11.9944 11.9944 12.2038 12.2234 12.2716 12.2716 12.4756 12.4756 12.4828 12.5239 12.5874 12.5874 12.6748 12.6748 12.7364 12.7513 13.4032 13.4032 13.9880 13.9880 14.1533 14.1756 14.2135 14.2135 15.9648 15.9847 15.9847 16.0584 16.9796 16.9796 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 0.0000 0.0000 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 0.0680 ( 2729 PWs) bands (ev): -28.4433 -28.4432 -9.5260 -9.5258 -8.1174 -8.1173 -8.1065 -8.1063 6.2512 6.2533 7.7432 7.7966 7.9592 8.0017 8.7562 8.8027 9.0043 9.0313 9.1602 9.2741 9.4528 9.4681 10.1330 10.1423 10.3797 10.4287 10.5072 10.5351 10.7810 10.7966 10.9929 10.9951 11.0291 11.0471 11.1704 11.1840 11.3165 11.3697 11.6675 11.6722 11.8572 11.8921 11.9953 12.0078 12.0757 12.0804 12.2442 12.2863 12.3645 12.3969 12.4484 12.4758 12.5231 12.5336 12.5563 12.6107 12.6824 12.7269 12.8734 12.8746 13.1259 13.1405 13.2434 13.2646 14.2195 14.2446 14.3929 14.4212 16.0231 16.0520 16.3011 16.3967 17.2662 17.2833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5165 0.2674 0.0002 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 0.2722 ( 2746 PWs) bands (ev): -28.4430 -28.4430 -9.5276 -9.5276 -8.1202 -8.1202 -8.1091 -8.1091 6.6793 6.6793 7.6712 7.6712 7.9937 7.9937 8.7720 8.7720 9.0018 9.0018 9.2983 9.2983 9.5946 9.5946 10.1142 10.1142 10.4443 10.4443 10.4909 10.4909 10.7777 10.7777 11.0238 11.0238 11.1439 11.1439 11.1949 11.1949 11.2668 11.2668 11.4386 11.4386 11.7122 11.7122 11.9245 11.9245 12.0070 12.0070 12.2450 12.2450 12.3575 12.3575 12.3639 12.3639 12.5111 12.5111 12.6005 12.6005 12.6316 12.6316 12.7283 12.7283 12.7501 12.7501 12.9416 12.9416 14.4046 14.4046 14.5165 14.5165 16.0991 16.0991 16.2070 16.2070 17.3598 17.3598 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 2724 PWs) bands (ev): -28.4427 -28.4427 -9.5296 -9.5291 -8.1235 -8.1232 -8.1117 -8.1109 7.3230 7.3938 7.6360 7.7161 7.9828 8.0538 8.4919 8.7605 8.7718 8.8364 9.2009 9.2821 9.4814 9.5710 9.9637 10.0777 10.5360 10.5708 10.7364 10.7369 10.7782 10.8346 11.0228 11.0240 11.0671 11.0869 11.1311 11.1330 11.2046 11.2361 11.4767 11.5145 11.5651 11.5690 11.6955 11.7056 11.8333 11.9243 12.0789 12.1259 12.2015 12.2436 12.2742 12.3282 12.3604 12.4261 12.5128 12.5622 12.5777 12.6515 12.6745 12.7185 12.7573 12.7770 12.9564 12.9678 14.1249 14.1902 14.5711 14.5822 16.2377 16.2756 16.4389 16.4518 16.9177 16.9544 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 2736 PWs) bands (ev): -28.4428 -28.4427 -9.5297 -9.5290 -8.1228 -8.1226 -8.1123 -8.1118 7.3682 7.5564 7.7694 7.7732 7.9577 8.1193 8.2428 8.6382 8.6874 8.7486 9.1173 9.2457 9.3822 9.6902 9.9130 9.9233 10.6179 10.6432 10.6896 10.6939 10.8997 10.9047 10.9381 11.0182 11.0600 11.0833 11.1493 11.1733 11.2737 11.2818 11.3526 11.3660 11.5778 11.6076 11.6460 11.6752 12.0075 12.0184 12.0246 12.0792 12.2295 12.2555 12.3093 12.3671 12.4396 12.4640 12.5347 12.5388 12.5615 12.6234 12.6564 12.7069 12.8418 12.8539 12.9489 12.9625 14.0791 14.1963 14.5287 14.5470 16.3741 16.4106 16.5344 16.5405 16.9787 17.0700 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 2732 PWs) bands (ev): -28.4430 -28.4429 -9.5279 -9.5274 -8.1225 -8.1220 -8.1072 -8.1071 6.8604 6.8817 7.7784 7.8434 7.8791 7.9489 8.4223 8.5638 8.8112 8.8965 9.1321 9.2111 9.2561 9.4623 10.2371 10.2618 10.4148 10.4336 10.6755 10.6994 10.8069 10.8636 11.0146 11.0686 11.1118 11.1121 11.1907 11.2349 11.3975 11.4195 11.4695 11.5192 11.6410 11.6740 11.7974 11.8208 11.9433 12.0098 12.1081 12.1296 12.1648 12.1814 12.4495 12.4586 12.4624 12.5488 12.5567 12.5832 12.6061 12.6546 12.7285 12.7344 13.1676 13.1714 13.2221 13.2397 14.2448 14.2726 14.6790 14.7651 16.0689 16.1138 16.4617 16.5064 16.7285 16.7574 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 0.0476 0.0363 0.0009 0.0002 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 0.2041 ( 2764 PWs) bands (ev): -28.4430 -28.4430 -9.5278 -9.5278 -8.1253 -8.1253 -8.1042 -8.1042 7.2205 7.2205 7.7130 7.7130 7.8712 7.8712 8.0601 8.0601 8.8724 8.8724 9.1719 9.1719 9.1942 9.1942 10.3417 10.3417 10.6492 10.6492 10.7330 10.7330 10.7527 10.7527 11.0665 11.0665 11.0887 11.0887 11.1494 11.1494 11.5538 11.5538 11.5633 11.5633 11.7780 11.7780 11.8063 11.8063 11.9149 11.9149 12.0162 12.0162 12.0265 12.0265 12.4421 12.4421 12.4511 12.4511 12.5207 12.5207 12.6130 12.6130 12.6676 12.6676 13.4022 13.4022 13.9953 13.9953 14.2265 14.2265 14.4029 14.4029 16.3123 16.3123 16.3959 16.3959 16.5064 16.5064 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 0.0000 0.0000 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 0.4082 ( 2734 PWs) bands (ev): -28.4429 -28.4429 -9.5285 -9.5280 -8.1239 -8.1236 -8.1075 -8.1074 7.1668 7.1995 7.7012 7.8099 7.8983 7.9292 8.1850 8.4211 8.8277 8.8598 9.1320 9.1725 9.3176 9.3657 10.3459 10.3525 10.5042 10.5322 10.6686 10.7007 10.7885 10.8064 10.9732 11.0002 11.0834 11.1042 11.2021 11.2463 11.3957 11.3970 11.5148 11.5423 11.6406 11.6567 11.7683 11.7863 11.8713 11.9399 12.0159 12.0727 12.1310 12.1946 12.3728 12.4090 12.4762 12.4999 12.5463 12.5583 12.6120 12.6273 12.7079 12.7182 13.1533 13.1621 13.2363 13.2487 14.2947 14.4113 14.5001 14.5013 16.4070 16.4422 16.4629 16.4964 16.8410 16.8468 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 0.1246 0.0693 0.0003 0.0001 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 0.6124 ( 2724 PWs) bands (ev): -28.4427 -28.4427 -9.5296 -9.5291 -8.1235 -8.1232 -8.1117 -8.1109 7.3230 7.3938 7.6360 7.7161 7.9828 8.0538 8.4919 8.7605 8.7718 8.8364 9.2009 9.2821 9.4814 9.5710 9.9637 10.0777 10.5360 10.5708 10.7364 10.7369 10.7782 10.8346 11.0228 11.0240 11.0671 11.0869 11.1311 11.1330 11.2046 11.2361 11.4767 11.5145 11.5651 11.5690 11.6955 11.7056 11.8333 11.9243 12.0789 12.1259 12.2015 12.2436 12.2742 12.3282 12.3604 12.4261 12.5128 12.5622 12.5777 12.6515 12.6745 12.7185 12.7573 12.7770 12.9564 12.9678 14.1249 14.1902 14.5711 14.5822 16.2377 16.2756 16.4389 16.4518 16.9177 16.9544 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 2762 PWs) bands (ev): -28.4427 -28.4427 -9.5299 -9.5299 -8.1254 -8.1254 -8.1110 -8.1110 7.5509 7.5509 7.6110 7.6110 8.2630 8.2630 8.4508 8.4508 8.7937 8.7937 9.3253 9.3253 9.3669 9.3669 10.0013 10.0013 10.6315 10.6315 10.8616 10.8616 10.8987 10.8987 11.0135 11.0135 11.1050 11.1050 11.1243 11.1243 11.1306 11.1306 11.4531 11.4531 11.4983 11.4983 11.6949 11.6949 11.7328 11.7328 12.1039 12.1039 12.1840 12.1840 12.2536 12.2536 12.3275 12.3275 12.5222 12.5222 12.5548 12.5548 12.6093 12.6093 12.7409 12.7409 12.9292 12.9292 14.5492 14.5492 14.6554 14.6554 15.4774 15.4774 16.3553 16.3553 16.9423 16.9423 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 2729 PWs) bands (ev): -28.4433 -28.4432 -9.5260 -9.5258 -8.1174 -8.1173 -8.1065 -8.1063 6.2512 6.2533 7.7432 7.7966 7.9592 8.0017 8.7562 8.8027 9.0043 9.0313 9.1601 9.2741 9.4528 9.4681 10.1330 10.1423 10.3797 10.4287 10.5072 10.5351 10.7810 10.7966 10.9929 10.9951 11.0291 11.0471 11.1704 11.1840 11.3165 11.3697 11.6675 11.6722 11.8572 11.8921 11.9953 12.0078 12.0757 12.0804 12.2442 12.2863 12.3645 12.3969 12.4484 12.4758 12.5231 12.5336 12.5563 12.6107 12.6823 12.7269 12.8734 12.8746 13.1259 13.1405 13.2434 13.2646 14.2195 14.2446 14.3929 14.4212 16.0231 16.0520 16.3011 16.3967 17.2662 17.2833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5164 0.2674 0.0002 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 ( 2716 PWs) bands (ev): -28.4434 -28.4434 -9.5248 -9.5246 -8.1150 -8.1147 -8.1053 -8.1052 5.9804 5.9819 7.7910 7.8806 7.9157 8.0107 8.7960 8.9061 8.9486 9.0496 9.1451 9.3360 9.3372 9.4791 10.1157 10.1551 10.2528 10.2756 10.6351 10.7087 10.7340 10.7511 10.9538 10.9639 10.9874 11.0700 11.1535 11.1712 11.1903 11.2610 11.8543 11.8670 11.9740 12.0274 12.0663 12.1153 12.1461 12.1533 12.2992 12.3218 12.3755 12.4113 12.4880 12.5326 12.5695 12.5894 12.6263 12.6577 12.7927 12.7956 12.8602 12.8639 13.2409 13.2583 13.3561 13.4442 13.9330 13.9384 14.7164 14.7388 15.7869 15.8261 16.1796 16.2697 17.2659 17.3757 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 0.0002 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 = 0.1667 0.2887-0.8165 ( 2719 PWs) bands (ev): -28.4429 -28.4428 -9.5285 -9.5280 -8.1215 -8.1210 -8.1103 -8.1095 6.9356 6.9654 7.6916 7.7896 7.9280 7.9796 8.6105 8.6782 8.7714 9.0487 9.1251 9.2078 9.4270 9.6065 10.2095 10.2619 10.3213 10.3570 10.5808 10.6620 10.8466 10.8914 10.9806 11.0042 11.0863 11.1525 11.2081 11.2303 11.2973 11.3183 11.4439 11.4803 11.5786 11.6417 11.7656 11.8610 11.8865 11.9614 12.1327 12.1622 12.2200 12.2746 12.3414 12.4045 12.4609 12.4845 12.5461 12.5707 12.6441 12.6627 12.7329 12.7701 12.9229 12.9582 13.0923 13.1097 13.8497 13.9538 14.8094 14.9063 16.1768 16.2539 16.5059 16.5380 16.9691 16.9877 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 0.9266 0.7789 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 2726 PWs) bands (ev): -28.4427 -28.4427 -9.5297 -9.5290 -8.1228 -8.1226 -8.1126 -8.1116 7.4061 7.5477 7.7860 7.7917 7.9039 8.1012 8.2178 8.4789 8.7162 8.9409 9.0836 9.1670 9.4428 9.5984 10.1638 10.2069 10.3153 10.4033 10.7228 10.7440 10.8729 10.8977 10.9308 10.9497 11.0355 11.0779 11.1974 11.2140 11.3068 11.3786 11.4081 11.4167 11.5127 11.5694 11.7224 11.7558 11.8452 11.8684 12.0819 12.1341 12.1829 12.2106 12.3151 12.3817 12.4305 12.4628 12.5326 12.5517 12.5687 12.6066 12.6605 12.7125 12.8833 12.9138 13.0589 13.0765 13.6225 13.7011 15.0000 15.0710 16.2410 16.2948 16.6049 16.6261 16.7933 16.8151 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 0.9932 0.9758 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 2734 PWs) bands (ev): -28.4429 -28.4429 -9.5285 -9.5280 -8.1239 -8.1236 -8.1075 -8.1074 7.1668 7.1995 7.7012 7.8099 7.8983 7.9292 8.1850 8.4211 8.8277 8.8598 9.1320 9.1725 9.3176 9.3657 10.3459 10.3525 10.5042 10.5322 10.6686 10.7007 10.7885 10.8064 10.9732 11.0002 11.0834 11.1042 11.2021 11.2463 11.3957 11.3970 11.5148 11.5423 11.6406 11.6567 11.7683 11.7863 11.8713 11.9399 12.0159 12.0727 12.1310 12.1946 12.3728 12.4090 12.4762 12.5000 12.5462 12.5583 12.6120 12.6273 12.7079 12.7182 13.1533 13.1621 13.2363 13.2488 14.2947 14.4113 14.5001 14.5013 16.4070 16.4422 16.4629 16.4964 16.8410 16.8468 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 0.1246 0.0693 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 2732 PWs) bands (ev): -28.4430 -28.4429 -9.5279 -9.5274 -8.1225 -8.1220 -8.1072 -8.1071 6.8604 6.8817 7.7784 7.8434 7.8791 7.9489 8.4223 8.5638 8.8112 8.8965 9.1321 9.2111 9.2561 9.4623 10.2370 10.2618 10.4148 10.4336 10.6755 10.6994 10.8069 10.8636 11.0146 11.0686 11.1118 11.1121 11.1907 11.2349 11.3975 11.4195 11.4695 11.5192 11.6410 11.6740 11.7974 11.8208 11.9433 12.0098 12.1081 12.1296 12.1648 12.1814 12.4495 12.4586 12.4624 12.5488 12.5567 12.5832 12.6061 12.6546 12.7284 12.7344 13.1676 13.1714 13.2221 13.2397 14.2448 14.2726 14.6790 14.7651 16.0689 16.1138 16.4617 16.5064 16.7285 16.7574 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 0.0476 0.0363 0.0009 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 2719 PWs) bands (ev): -28.4429 -28.4428 -9.5285 -9.5280 -8.1215 -8.1210 -8.1103 -8.1095 6.9356 6.9654 7.6916 7.7896 7.9280 7.9796 8.6105 8.6782 8.7714 9.0487 9.1251 9.2078 9.4270 9.6065 10.2095 10.2619 10.3213 10.3570 10.5808 10.6620 10.8466 10.8914 10.9806 11.0042 11.0863 11.1525 11.2081 11.2303 11.2973 11.3183 11.4439 11.4803 11.5786 11.6417 11.7656 11.8610 11.8865 11.9614 12.1327 12.1622 12.2200 12.2746 12.3414 12.4045 12.4609 12.4845 12.5461 12.5707 12.6441 12.6627 12.7329 12.7701 12.9229 12.9582 13.0923 13.1096 13.8497 13.9538 14.8094 14.9063 16.1768 16.2539 16.5059 16.5380 16.9691 16.9877 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 0.9266 0.7790 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 2724 PWs) bands (ev): -28.4427 -28.4427 -9.5296 -9.5291 -8.1235 -8.1232 -8.1117 -8.1109 7.3230 7.3938 7.6360 7.7161 7.9828 8.0538 8.4919 8.7605 8.7718 8.8364 9.2009 9.2821 9.4814 9.5710 9.9637 10.0777 10.5360 10.5708 10.7364 10.7369 10.7782 10.8346 11.0228 11.0240 11.0671 11.0869 11.1311 11.1330 11.2046 11.2361 11.4767 11.5145 11.5651 11.5690 11.6955 11.7056 11.8333 11.9243 12.0789 12.1259 12.2015 12.2436 12.2742 12.3282 12.3604 12.4261 12.5128 12.5622 12.5777 12.6515 12.6745 12.7185 12.7573 12.7770 12.9564 12.9678 14.1249 14.1902 14.5711 14.5822 16.2377 16.2756 16.4389 16.4518 16.9177 16.9544 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 2726 PWs) bands (ev): -28.4427 -28.4426 -9.5302 -9.5296 -8.1232 -8.1226 -8.1143 -8.1127 7.4905 7.5497 7.7526 7.8061 8.1199 8.2345 8.3124 8.4914 8.6935 8.9817 9.1365 9.2160 9.6027 9.6464 9.8901 9.9746 10.3133 10.4033 10.7520 10.7929 10.9106 10.9253 10.9297 10.9331 11.0929 11.1141 11.1384 11.1736 11.1978 11.2270 11.4131 11.4968 11.5698 11.6089 11.6131 11.6202 11.8569 11.8643 12.0863 12.0984 12.2007 12.2024 12.2091 12.3058 12.3591 12.4224 12.5077 12.5264 12.5493 12.6446 12.6962 12.7332 12.7490 12.7622 12.9738 12.9968 13.6011 13.6251 15.0117 15.0333 16.2769 16.3327 16.5225 16.5404 16.6941 16.6988 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 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 2726 PWs) bands (ev): -28.4427 -28.4427 -9.5297 -9.5290 -8.1228 -8.1226 -8.1125 -8.1116 7.4061 7.5477 7.7860 7.7917 7.9039 8.1012 8.2178 8.4789 8.7162 8.9408 9.0836 9.1670 9.4428 9.5984 10.1638 10.2069 10.3153 10.4033 10.7228 10.7440 10.8729 10.8977 10.9308 10.9497 11.0355 11.0779 11.1974 11.2140 11.3068 11.3786 11.4081 11.4167 11.5127 11.5694 11.7224 11.7558 11.8452 11.8684 12.0819 12.1341 12.1829 12.2106 12.3151 12.3817 12.4305 12.4628 12.5326 12.5517 12.5687 12.6066 12.6605 12.7125 12.8833 12.9138 13.0589 13.0765 13.6225 13.7011 15.0000 15.0710 16.2410 16.2948 16.6048 16.6261 16.7933 16.8151 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 0.9932 0.9758 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 ( 2736 PWs) bands (ev): -28.4428 -28.4427 -9.5297 -9.5290 -8.1228 -8.1226 -8.1123 -8.1118 7.3682 7.5564 7.7694 7.7732 7.9577 8.1193 8.2428 8.6382 8.6874 8.7486 9.1173 9.2457 9.3822 9.6902 9.9130 9.9233 10.6179 10.6432 10.6896 10.6939 10.8997 10.9047 10.9381 11.0182 11.0600 11.0833 11.1493 11.1733 11.2737 11.2818 11.3526 11.3660 11.5778 11.6076 11.6460 11.6752 12.0075 12.0184 12.0246 12.0792 12.2295 12.2555 12.3093 12.3671 12.4396 12.4640 12.5347 12.5388 12.5615 12.6234 12.6564 12.7069 12.8418 12.8539 12.9489 12.9625 14.0791 14.1963 14.5287 14.5470 16.3741 16.4106 16.5344 16.5405 16.9785 17.0691 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 2726 PWs) bands (ev): -28.4427 -28.4427 -9.5297 -9.5290 -8.1228 -8.1226 -8.1125 -8.1116 7.4061 7.5477 7.7860 7.7917 7.9039 8.1012 8.2178 8.4789 8.7162 8.9409 9.0836 9.1670 9.4428 9.5984 10.1638 10.2069 10.3153 10.4033 10.7228 10.7440 10.8729 10.8977 10.9308 10.9496 11.0355 11.0779 11.1974 11.2140 11.3068 11.3786 11.4081 11.4167 11.5127 11.5694 11.7224 11.7558 11.8452 11.8684 12.0819 12.1341 12.1829 12.2106 12.3151 12.3817 12.4305 12.4628 12.5326 12.5517 12.5687 12.6066 12.6605 12.7125 12.8833 12.9138 13.0589 13.0765 13.6225 13.7010 15.0000 15.0710 16.2410 16.2948 16.6049 16.6261 16.7932 16.8151 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 0.9932 0.9759 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.1268 ev ! total energy = -571.01413184 Ry Harris-Foulkes estimate = -571.01413184 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -67.86421602 Ry hartree contribution = 111.14478106 Ry xc contribution = -216.67379363 Ry ewald contribution = -397.62053972 Ry smearing contrib. (-TS) = -0.00036353 Ry convergence has been achieved in 16 iterations Writing output data file YNi4Au.save init_run : 7.96s CPU 4.18s WALL ( 1 calls) electrons : 252.03s CPU 133.40s WALL ( 1 calls) Called by init_run: wfcinit : 6.59s CPU 3.42s WALL ( 1 calls) potinit : 0.13s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 203.12s CPU 107.61s WALL ( 16 calls) sum_band : 41.44s CPU 21.86s WALL ( 16 calls) v_of_rho : 0.25s CPU 0.13s WALL ( 17 calls) v_h : 0.01s CPU 0.01s WALL ( 17 calls) v_xc : 0.24s CPU 0.13s WALL ( 17 calls) newd : 7.32s CPU 3.82s WALL ( 17 calls) mix_rho : 0.22s CPU 0.12s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.41s CPU 0.21s WALL ( 1056 calls) cegterg : 197.49s CPU 104.76s WALL ( 512 calls) Called by sum_band: sum_band:bec : 11.41s CPU 5.78s WALL ( 512 calls) addusdens : 2.84s CPU 1.73s WALL ( 16 calls) Called by *egterg: h_psi : 120.68s CPU 64.22s WALL ( 2189 calls) s_psi : 10.38s CPU 5.27s WALL ( 2189 calls) g_psi : 0.09s CPU 0.06s WALL ( 1645 calls) cdiaghg : 57.47s CPU 30.49s WALL ( 2157 calls) cegterg:over : 5.67s CPU 2.94s WALL ( 1645 calls) cegterg:upda : 3.67s CPU 1.91s WALL ( 1645 calls) cegterg:last : 1.53s CPU 0.87s WALL ( 548 calls) cdiaghg:chol : 3.31s CPU 1.73s WALL ( 2157 calls) cdiaghg:inve : 2.07s CPU 1.05s WALL ( 2157 calls) cdiaghg:para : 3.60s CPU 1.97s WALL ( 4314 calls) Called by h_psi: h_psi:vloc : 98.36s CPU 52.62s WALL ( 2189 calls) h_psi:vnl : 22.18s CPU 11.52s WALL ( 2189 calls) add_vuspsi : 14.32s CPU 7.35s WALL ( 2189 calls) General routines calbec : 10.73s CPU 5.65s WALL ( 2701 calls) fft : 0.48s CPU 0.26s WALL ( 511 calls) ffts : 0.12s CPU 0.06s WALL ( 132 calls) fftw : 112.56s CPU 60.22s WALL ( 479400 calls) interpolate : 0.22s CPU 0.12s WALL ( 132 calls) Parallel routines fft_scatter : 49.83s CPU 26.49s WALL ( 480043 calls) PWSCF : 4m24.74s CPU 2m23.51s WALL This run was terminated on: 6:13: 1 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=