Program PWSCF v.5.4.0 starts on 11Feb2017 at 6:10:39 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 67 32 9 2200 728 117 Max 68 33 10 2203 749 121 Sum 2419 1159 349 79231 26469 4279 bravais-lattice index = 14 lattice parameter (alat) = 9.1238 a.u. unit-cell volume = 537.0529 (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 = 51.0000 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)= 9.123833 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 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. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 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 1173 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 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 atomic species valence mass pseudopotential Ni 10.00 58.69340 Ni( 1.00) Sc 11.00 44.95590 Sc( 1.00) Au 11.00 196.96660 Au( 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: 79231 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 26469 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 190, 74) NL pseudopotentials 0.30 Mb ( 95, 204) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2201) G-vector shells 0.00 Mb ( 531) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.86 Mb ( 190, 296) Each subspace H/S matrix 0.08 Mb ( 74, 74) Each matrix 0.46 Mb ( 204, 2, 74) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 61.99633, renormalised to 62.00000 Starting wfc are 110 randomized atomic wfcs total cpu time spent up to now is 7.3 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 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 14.6 secs total energy = -580.73514719 Ry Harris-Foulkes estimate = -585.95470807 Ry estimated scf accuracy < 5.97352832 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.63E-03, avg # of iterations = 5.4 total cpu time spent up to now is 27.5 secs total energy = -573.15258370 Ry Harris-Foulkes estimate = -602.23216411 Ry estimated scf accuracy < 150.90765315 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.63E-03, avg # of iterations = 5.8 negative rho (up, down): 1.261E-03 0.000E+00 total cpu time spent up to now is 41.7 secs total energy = -585.24743780 Ry Harris-Foulkes estimate = -586.92200726 Ry estimated scf accuracy < 4.15636132 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.70E-03, avg # of iterations = 2.0 negative rho (up, down): 1.199E-03 0.000E+00 total cpu time spent up to now is 48.8 secs total energy = -585.39082999 Ry Harris-Foulkes estimate = -585.52985682 Ry estimated scf accuracy < 0.91672049 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-03, avg # of iterations = 4.0 total cpu time spent up to now is 56.6 secs total energy = -585.29225489 Ry Harris-Foulkes estimate = -585.44069139 Ry estimated scf accuracy < 0.58093285 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.37E-04, avg # of iterations = 6.1 total cpu time spent up to now is 67.2 secs total energy = -585.41680532 Ry Harris-Foulkes estimate = -585.42009679 Ry estimated scf accuracy < 0.07546328 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 3.4 total cpu time spent up to now is 75.5 secs total energy = -585.42607443 Ry Harris-Foulkes estimate = -585.43154211 Ry estimated scf accuracy < 0.08055176 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 1.0 total cpu time spent up to now is 81.4 secs total energy = -585.42092239 Ry Harris-Foulkes estimate = -585.42926103 Ry estimated scf accuracy < 0.04289570 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-05, avg # of iterations = 1.2 total cpu time spent up to now is 88.1 secs total energy = -585.41362917 Ry Harris-Foulkes estimate = -585.42232255 Ry estimated scf accuracy < 0.01698706 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-05, avg # of iterations = 4.3 total cpu time spent up to now is 98.8 secs total energy = -585.42004313 Ry Harris-Foulkes estimate = -585.42037995 Ry estimated scf accuracy < 0.00446975 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.21E-06, avg # of iterations = 1.2 total cpu time spent up to now is 105.2 secs total energy = -585.41859902 Ry Harris-Foulkes estimate = -585.42014727 Ry estimated scf accuracy < 0.00391243 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.31E-06, avg # of iterations = 3.6 total cpu time spent up to now is 113.9 secs total energy = -585.41938245 Ry Harris-Foulkes estimate = -585.41948341 Ry estimated scf accuracy < 0.00022862 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-07, avg # of iterations = 3.2 total cpu time spent up to now is 122.5 secs total energy = -585.41942519 Ry Harris-Foulkes estimate = -585.41943200 Ry estimated scf accuracy < 0.00001941 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-08, avg # of iterations = 4.4 total cpu time spent up to now is 134.6 secs total energy = -585.41943253 Ry Harris-Foulkes estimate = -585.41943769 Ry estimated scf accuracy < 0.00001837 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-08, avg # of iterations = 1.0 total cpu time spent up to now is 141.1 secs total energy = -585.41943338 Ry Harris-Foulkes estimate = -585.41943414 Ry estimated scf accuracy < 0.00000180 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-09, avg # of iterations = 4.1 total cpu time spent up to now is 152.0 secs total energy = -585.41943437 Ry Harris-Foulkes estimate = -585.41943444 Ry estimated scf accuracy < 0.00000026 Ry iteration # 17 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-10, avg # of iterations = 1.3 total cpu time spent up to now is 158.6 secs total energy = -585.41943439 Ry Harris-Foulkes estimate = -585.41943440 Ry estimated scf accuracy < 0.00000003 Ry iteration # 18 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-11, avg # of iterations = 4.5 total cpu time spent up to now is 168.3 secs total energy = -585.41943440 Ry Harris-Foulkes estimate = -585.41943440 Ry estimated scf accuracy < 0.00000001 Ry iteration # 19 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-11, avg # of iterations = 1.3 total cpu time spent up to now is 174.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -35.3642 -35.3642 -14.3460 -14.3460 -13.8403 -13.8403 -13.8403 -13.8403 5.1952 5.1952 8.2250 8.2250 8.2250 8.2250 9.1988 9.1988 9.3262 9.3262 9.4660 9.4660 9.4660 9.4660 10.6519 10.6519 10.6519 10.6519 10.7130 10.7130 11.0978 11.0978 11.1185 11.1185 11.1185 11.1185 11.2649 11.2649 11.2649 11.2649 12.9024 12.9024 12.9024 12.9024 12.9405 12.9405 13.0111 13.0111 13.0111 13.0111 13.1094 13.1094 13.1094 13.1094 13.1308 13.1308 14.0392 14.0392 14.0510 14.0510 14.0811 14.0811 14.0811 14.0811 14.2615 14.2615 14.2615 14.2615 14.4354 14.4354 15.7853 15.7853 15.7853 15.7853 18.3704 18.3704 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 ( 3317 PWs) bands (ev): -35.3641 -35.3641 -14.3466 -14.3466 -13.8418 -13.8418 -13.8404 -13.8404 5.4968 5.4968 8.1287 8.2109 8.2109 8.2922 9.1366 9.1366 9.3025 9.3666 9.3666 9.5109 9.5109 9.6565 10.4634 10.4634 10.6653 10.7312 10.7657 10.7657 11.0652 11.0652 11.1597 11.1915 11.1915 11.2116 11.3673 11.3808 11.3808 11.4542 12.6527 12.6527 12.7036 12.7784 12.7784 12.7894 12.9769 12.9845 12.9874 12.9874 13.0909 13.0909 13.1451 13.1648 13.1648 13.2255 13.2297 13.2297 13.5822 13.5943 13.5943 13.6272 14.0703 14.0703 14.3384 14.3384 14.4399 14.5025 15.0170 15.0170 15.9029 15.9190 15.9190 15.9413 17.8382 17.8382 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 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 3305 PWs) bands (ev): -35.3639 -35.3639 -14.3475 -14.3475 -13.8444 -13.8444 -13.8405 -13.8404 6.3365 6.3365 8.0964 8.1625 8.1625 8.2474 8.8963 8.8963 9.2032 9.2032 9.3382 9.5031 9.5031 9.6654 10.3095 10.3095 10.8439 10.9102 10.9722 10.9722 10.9883 10.9883 11.2988 11.2988 11.3073 11.3308 11.6877 11.7160 11.7160 11.8239 12.0293 12.0293 12.3721 12.4018 12.4018 12.4443 12.4829 12.4829 12.7785 12.7861 12.8316 12.8316 13.0211 13.0211 13.0376 13.0839 13.1433 13.1433 13.2384 13.2384 13.3015 13.3161 14.0700 14.0700 14.5637 14.5637 14.7018 14.7174 14.9789 14.9789 16.1283 16.1536 16.1536 16.2190 16.9967 16.9967 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 ( 3316 PWs) bands (ev): -35.3638 -35.3638 -14.3480 -14.3480 -13.8457 -13.8457 -13.8405 -13.8405 7.2317 7.2317 7.9345 7.9345 8.1503 8.1503 8.3478 8.3478 9.1127 9.1127 9.4035 9.4035 9.5124 9.5124 10.5032 10.5032 11.0022 11.0022 11.0514 11.0514 11.1113 11.1113 11.4487 11.4487 11.4840 11.4840 11.5079 11.5079 11.8388 11.8388 11.8507 11.8507 12.2414 12.2414 12.2434 12.2434 12.3955 12.3955 12.5756 12.5756 12.5775 12.5775 12.9910 12.9910 12.9952 12.9952 13.0601 13.0601 13.1607 13.1607 13.2148 13.2148 14.0694 14.0694 14.7057 14.7057 14.8098 14.8098 14.9350 14.9350 16.3213 16.3213 16.3647 16.3647 16.7509 16.7509 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 ( 3317 PWs) bands (ev): -35.3641 -35.3641 -14.3466 -14.3466 -13.8418 -13.8418 -13.8404 -13.8404 5.4968 5.4968 8.1287 8.2109 8.2109 8.2922 9.1366 9.1366 9.3025 9.3666 9.3666 9.5109 9.5109 9.6565 10.4635 10.4635 10.6653 10.7312 10.7657 10.7657 11.0652 11.0652 11.1597 11.1915 11.1915 11.2116 11.3673 11.3808 11.3808 11.4542 12.6527 12.6527 12.7036 12.7784 12.7784 12.7894 12.9769 12.9845 12.9874 12.9874 13.0909 13.0909 13.1451 13.1648 13.1648 13.2255 13.2297 13.2297 13.5822 13.5943 13.5943 13.6272 14.0703 14.0703 14.3384 14.3384 14.4399 14.5025 15.0170 15.0170 15.9029 15.9190 15.9190 15.9413 17.8382 17.8382 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 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 3315 PWs) bands (ev): -35.3641 -35.3641 -14.3467 -14.3467 -13.8418 -13.8418 -13.8409 -13.8409 5.5959 5.5959 8.1144 8.1144 8.2906 8.2906 9.1251 9.1251 9.3436 9.3436 9.4347 9.4347 9.6511 9.6511 10.5691 10.5691 10.6395 10.6395 10.6879 10.6879 11.0681 11.0681 11.2367 11.2367 11.2740 11.2741 11.3537 11.3537 11.3875 11.3875 12.6022 12.6022 12.7221 12.7221 12.7629 12.7629 12.8413 12.8414 12.9286 12.9287 13.0226 13.0226 13.0920 13.0920 13.1785 13.1785 13.4391 13.4391 13.5738 13.5738 13.6223 13.6223 13.8169 13.8169 14.3245 14.3246 14.5736 14.5736 14.6938 14.6938 15.9209 15.9209 16.2934 16.2934 17.9331 17.9331 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 0.9999 0.9999 0.0114 0.0114 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 ( 3312 PWs) bands (ev): -35.3639 -35.3639 -14.3476 -14.3475 -13.8438 -13.8438 -13.8411 -13.8411 6.2508 6.2532 8.0417 8.0818 8.2569 8.2807 9.0309 9.0353 9.2638 9.2703 9.4088 9.5277 9.6872 9.7285 10.3682 10.3754 10.7179 10.7748 10.8139 10.8412 11.0812 11.1291 11.2943 11.3102 11.3320 11.3550 11.5094 11.5143 11.6306 11.6999 12.0949 12.1017 12.3396 12.3849 12.4589 12.4811 12.5476 12.5508 12.7765 12.8269 12.9190 12.9591 12.9957 13.0402 13.0759 13.0895 13.1192 13.1739 13.2544 13.3002 13.4906 13.4972 13.7506 13.7640 13.9148 13.9465 14.7987 14.8212 14.9760 14.9989 16.1018 16.1335 16.5191 16.6152 17.1260 17.1725 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 0.6027 0.3618 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 0.1925-0.6804 ( 3293 PWs) bands (ev): -35.3638 -35.3638 -14.3482 -14.3480 -13.8453 -13.8452 -13.8413 -13.8413 7.2198 7.2462 7.9682 8.0207 8.1774 8.2124 8.4844 8.6530 9.0833 9.1189 9.3614 9.4384 9.6126 9.6332 10.5349 10.5420 10.8357 10.8745 11.0334 11.0587 11.1094 11.1324 11.3209 11.3454 11.4683 11.4857 11.5531 11.5635 11.7039 11.7176 11.8162 11.8332 12.0704 12.1232 12.2261 12.2596 12.3434 12.4342 12.5299 12.6025 12.6542 12.7324 12.9004 12.9463 13.0263 13.0435 13.1035 13.1046 13.1815 13.1863 13.2763 13.2873 13.7807 13.7903 13.8908 13.9078 14.8693 14.9836 15.0465 15.0506 16.3482 16.3675 16.3730 16.4042 16.9820 17.0195 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 0.1424 0.0759 0.0001 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 0.1925-0.4763 ( 3300 PWs) bands (ev): -35.3638 -35.3638 -14.3481 -14.3479 -13.8450 -13.8448 -13.8412 -13.8412 6.8974 6.9138 8.0501 8.1231 8.1450 8.2285 8.6773 8.8038 9.0620 9.1501 9.3886 9.4791 9.5110 9.7559 10.4591 10.4834 10.7658 10.7737 10.9878 11.0165 11.1308 11.1751 11.3351 11.3930 11.4485 11.4486 11.5169 11.5797 11.7536 11.7681 11.8007 11.8569 12.1000 12.1203 12.2677 12.2728 12.4390 12.5420 12.6184 12.6279 12.6953 12.6975 12.9903 13.0062 13.0174 13.0914 13.1286 13.1445 13.1761 13.2192 13.2928 13.3061 13.8014 13.8042 13.8697 13.8950 14.8190 14.8450 15.1946 15.2872 16.2179 16.2527 16.3735 16.3784 16.8997 16.9340 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 0.0350 0.0287 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 0.1925-0.2722 ( 3309 PWs) bands (ev): -35.3640 -35.3640 -14.3473 -14.3472 -13.8432 -13.8431 -13.8408 -13.8408 5.9763 5.9782 8.0834 8.1555 8.2200 8.2847 9.0210 9.1161 9.2475 9.2821 9.3583 9.5528 9.6032 9.7430 10.3969 10.4186 10.6084 10.6210 10.9034 10.9468 11.0361 11.0717 11.2334 11.2850 11.2872 11.3338 11.4880 11.5219 11.5305 11.6243 12.2984 12.3110 12.4536 12.5085 12.5602 12.6100 12.6387 12.6569 12.8188 12.8595 12.9223 12.9654 13.0309 13.0762 13.1371 13.1786 13.2043 13.2307 13.3899 13.3983 13.4605 13.4624 13.8876 13.9053 14.0106 14.1058 14.5457 14.5462 15.2576 15.2610 16.0416 16.0748 16.3797 16.4711 17.0816 17.2271 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 0.0001 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 = 0.0000 0.3849-0.1361 ( 3305 PWs) bands (ev): -35.3639 -35.3639 -14.3475 -14.3475 -13.8444 -13.8444 -13.8405 -13.8404 6.3365 6.3365 8.0964 8.1625 8.1625 8.2474 8.8963 8.8963 9.2032 9.2032 9.3382 9.5031 9.5031 9.6654 10.3095 10.3095 10.8439 10.9102 10.9722 10.9722 10.9883 10.9883 11.2988 11.2988 11.3074 11.3308 11.6877 11.7160 11.7160 11.8239 12.0293 12.0293 12.3721 12.4018 12.4018 12.4443 12.4829 12.4829 12.7785 12.7861 12.8316 12.8316 13.0211 13.0211 13.0376 13.0839 13.1433 13.1434 13.2384 13.2384 13.3015 13.3161 14.0700 14.0700 14.5637 14.5637 14.7018 14.7174 14.9789 14.9789 16.1283 16.1536 16.1536 16.2190 16.9967 16.9967 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 ( 3312 PWs) bands (ev): -35.3639 -35.3639 -14.3476 -14.3475 -13.8438 -13.8438 -13.8411 -13.8411 6.2508 6.2532 8.0417 8.0818 8.2569 8.2807 9.0309 9.0353 9.2638 9.2703 9.4088 9.5277 9.6872 9.7285 10.3682 10.3754 10.7179 10.7748 10.8139 10.8412 11.0812 11.1292 11.2943 11.3102 11.3320 11.3550 11.5094 11.5143 11.6306 11.6999 12.0949 12.1017 12.3396 12.3848 12.4589 12.4811 12.5476 12.5508 12.7765 12.8269 12.9190 12.9591 12.9957 13.0402 13.0759 13.0895 13.1192 13.1739 13.2544 13.3002 13.4906 13.4972 13.7506 13.7640 13.9148 13.9465 14.7987 14.8212 14.9760 14.9989 16.1018 16.1335 16.5191 16.6152 17.1260 17.1725 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 0.6026 0.3616 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 0.2722 ( 3302 PWs) bands (ev): -35.3638 -35.3638 -14.3480 -14.3480 -13.8444 -13.8444 -13.8418 -13.8418 6.6832 6.6832 7.9700 7.9700 8.3013 8.3013 9.0631 9.0631 9.2868 9.2868 9.5657 9.5657 9.8063 9.8063 10.2959 10.2959 10.8014 10.8014 10.8709 10.8709 11.1287 11.1287 11.3424 11.3424 11.3781 11.3781 11.4419 11.4419 11.6697 11.6697 11.8379 11.8379 12.2007 12.2007 12.3636 12.3636 12.4345 12.4345 12.7804 12.7804 12.8965 12.8965 12.9113 12.9113 13.0864 13.0865 13.1562 13.1562 13.2094 13.2094 13.2955 13.2955 13.3417 13.3417 13.6362 13.6362 14.9842 14.9842 15.1130 15.1130 16.1327 16.1327 16.7116 16.7116 16.9465 16.9465 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 0.9999 0.9999 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 ( 3302 PWs) bands (ev): -35.3637 -35.3637 -14.3485 -14.3484 -13.8452 -13.8451 -13.8424 -13.8422 7.4124 7.4521 7.9163 7.9837 8.2683 8.3366 8.7986 9.0447 9.0921 9.1222 9.4350 9.5300 9.7378 9.8222 10.2339 10.3349 10.7926 10.8264 11.0735 11.0822 11.1068 11.1661 11.2978 11.3061 11.3820 11.4110 11.4357 11.4485 11.5694 11.5912 11.8346 11.8623 11.9576 12.0346 12.1488 12.1583 12.2798 12.3826 12.5767 12.6234 12.7263 12.7709 12.8074 12.8532 12.8879 12.9775 13.0649 13.1223 13.1521 13.2413 13.2511 13.2945 13.3466 13.3593 13.5939 13.6085 14.7379 14.7999 15.1615 15.1720 16.3055 16.3268 16.4055 16.4087 16.6211 16.6554 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 ( 3298 PWs) bands (ev): -35.3637 -35.3637 -14.3486 -14.3483 -13.8451 -13.8450 -13.8425 -13.8424 7.5851 7.7202 7.9645 7.9714 8.2237 8.3545 8.4505 8.8281 8.9854 9.0653 9.3490 9.4795 9.6785 9.9784 10.2278 10.2581 10.8704 10.8889 10.9583 10.9949 11.2034 11.2124 11.2582 11.3364 11.3676 11.3931 11.5320 11.5773 11.6221 11.6343 11.7000 11.7184 12.0120 12.0138 12.0885 12.1160 12.4538 12.4965 12.5113 12.5586 12.7506 12.7879 12.8264 12.9349 13.0001 13.0051 13.0955 13.1121 13.1330 13.2091 13.2104 13.2724 13.4311 13.4430 13.5440 13.5596 14.6899 14.8067 15.1051 15.1165 16.3458 16.3814 16.4170 16.4238 16.6702 16.7133 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 ( 3300 PWs) bands (ev): -35.3638 -35.3638 -14.3481 -14.3479 -13.8450 -13.8448 -13.8412 -13.8412 6.8974 6.9138 8.0501 8.1231 8.1450 8.2285 8.6773 8.8038 9.0620 9.1501 9.3886 9.4791 9.5110 9.7559 10.4592 10.4834 10.7658 10.7737 10.9878 11.0165 11.1308 11.1751 11.3351 11.3930 11.4485 11.4486 11.5169 11.5797 11.7536 11.7681 11.8007 11.8569 12.1000 12.1203 12.2677 12.2728 12.4390 12.5420 12.6184 12.6279 12.6953 12.6975 12.9903 13.0062 13.0174 13.0914 13.1286 13.1445 13.1761 13.2192 13.2928 13.3061 13.8014 13.8042 13.8697 13.8950 14.8190 14.8450 15.1946 15.2872 16.2179 16.2527 16.3735 16.3784 16.8997 16.9340 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 0.0350 0.0287 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 = 0.0000-0.5774 0.2041 ( 3316 PWs) bands (ev): -35.3638 -35.3638 -14.3480 -14.3480 -13.8457 -13.8457 -13.8405 -13.8405 7.2317 7.2317 7.9345 7.9345 8.1503 8.1503 8.3478 8.3478 9.1127 9.1127 9.4035 9.4035 9.5124 9.5124 10.5032 10.5032 11.0022 11.0022 11.0514 11.0514 11.1113 11.1113 11.4487 11.4487 11.4840 11.4840 11.5079 11.5079 11.8387 11.8387 11.8507 11.8507 12.2414 12.2414 12.2434 12.2434 12.3955 12.3955 12.5756 12.5756 12.5775 12.5775 12.9910 12.9910 12.9953 12.9953 13.0601 13.0601 13.1607 13.1607 13.2148 13.2148 14.0694 14.0694 14.7057 14.7057 14.8098 14.8098 14.9350 14.9350 16.3213 16.3213 16.3647 16.3647 16.7509 16.7509 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 ( 3293 PWs) bands (ev): -35.3638 -35.3638 -14.3482 -14.3480 -13.8453 -13.8452 -13.8413 -13.8413 7.2198 7.2462 7.9682 8.0207 8.1774 8.2124 8.4844 8.6530 9.0833 9.1189 9.3614 9.4384 9.6126 9.6332 10.5349 10.5420 10.8357 10.8745 11.0334 11.0587 11.1094 11.1324 11.3209 11.3454 11.4683 11.4857 11.5531 11.5634 11.7039 11.7176 11.8162 11.8332 12.0704 12.1232 12.2261 12.2596 12.3434 12.4342 12.5299 12.6025 12.6542 12.7324 12.9004 12.9463 13.0263 13.0436 13.1035 13.1046 13.1815 13.1863 13.2763 13.2873 13.7807 13.7903 13.8908 13.9078 14.8693 14.9836 15.0465 15.0506 16.3482 16.3675 16.3730 16.4042 16.9820 17.0196 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 0.1423 0.0759 0.0001 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 0.6124 ( 3302 PWs) bands (ev): -35.3637 -35.3637 -14.3485 -14.3484 -13.8452 -13.8451 -13.8424 -13.8422 7.4124 7.4521 7.9163 7.9837 8.2683 8.3366 8.7986 9.0447 9.0921 9.1222 9.4350 9.5300 9.7378 9.8222 10.2339 10.3349 10.7926 10.8264 11.0735 11.0822 11.1068 11.1661 11.2978 11.3061 11.3820 11.4110 11.4357 11.4485 11.5694 11.5912 11.8346 11.8623 11.9576 12.0346 12.1488 12.1583 12.2798 12.3826 12.5767 12.6234 12.7263 12.7709 12.8074 12.8532 12.8879 12.9775 13.0649 13.1223 13.1521 13.2413 13.2511 13.2945 13.3467 13.3593 13.5939 13.6085 14.7379 14.7999 15.1615 15.1720 16.3055 16.3268 16.4055 16.4087 16.6211 16.6554 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 ( 3306 PWs) bands (ev): -35.3637 -35.3637 -14.3486 -14.3486 -13.8456 -13.8456 -13.8423 -13.8423 7.6243 7.6243 7.9181 7.9181 8.5004 8.5004 8.7625 8.7625 9.1555 9.1555 9.5485 9.5485 9.6363 9.6363 10.2959 10.2959 10.9017 10.9017 11.1447 11.1447 11.2322 11.2322 11.2782 11.2782 11.3120 11.3120 11.4486 11.4486 11.4507 11.4507 11.9138 11.9138 11.9748 11.9748 12.1102 12.1102 12.1578 12.1578 12.6196 12.6196 12.6892 12.6892 12.7772 12.7772 12.8734 12.8734 13.0608 13.0608 13.1131 13.1131 13.1694 13.1694 13.3297 13.3297 13.6051 13.6051 15.1327 15.1327 15.2691 15.2691 16.0017 16.0017 16.2286 16.2286 16.5751 16.5751 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 ( 3312 PWs) bands (ev): -35.3639 -35.3639 -14.3476 -14.3475 -13.8438 -13.8438 -13.8411 -13.8411 6.2508 6.2532 8.0417 8.0818 8.2569 8.2807 9.0309 9.0353 9.2638 9.2703 9.4088 9.5277 9.6872 9.7285 10.3682 10.3754 10.7179 10.7748 10.8139 10.8412 11.0812 11.1292 11.2943 11.3102 11.3320 11.3550 11.5094 11.5143 11.6306 11.6999 12.0949 12.1017 12.3396 12.3848 12.4589 12.4811 12.5476 12.5508 12.7765 12.8269 12.9190 12.9591 12.9957 13.0402 13.0759 13.0895 13.1192 13.1740 13.2544 13.3002 13.4906 13.4972 13.7506 13.7640 13.9148 13.9465 14.7987 14.8212 14.9760 14.9989 16.1018 16.1335 16.5191 16.6152 17.1260 17.1725 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 0.6027 0.3617 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 ( 3309 PWs) bands (ev): -35.3640 -35.3640 -14.3473 -14.3472 -13.8432 -13.8431 -13.8408 -13.8408 5.9763 5.9782 8.0834 8.1555 8.2200 8.2847 9.0210 9.1161 9.2475 9.2821 9.3583 9.5528 9.6032 9.7430 10.3969 10.4186 10.6084 10.6210 10.9034 10.9468 11.0361 11.0717 11.2334 11.2850 11.2872 11.3338 11.4880 11.5219 11.5305 11.6243 12.2984 12.3110 12.4536 12.5085 12.5602 12.6100 12.6387 12.6569 12.8188 12.8595 12.9223 12.9654 13.0309 13.0762 13.1371 13.1786 13.2043 13.2307 13.3899 13.3983 13.4605 13.4624 13.8877 13.9053 14.0106 14.1058 14.5457 14.5462 15.2576 15.2610 16.0416 16.0748 16.3797 16.4711 17.0816 17.2271 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 0.0001 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 0.2887-0.8165 ( 3301 PWs) bands (ev): -35.3638 -35.3638 -14.3482 -14.3480 -13.8448 -13.8446 -13.8420 -13.8418 6.9783 6.9991 7.9865 8.0662 8.2025 8.2699 8.8914 8.9779 9.0207 9.2914 9.3856 9.4534 9.6751 9.8834 10.4881 10.5150 10.6383 10.6538 10.8727 10.9815 11.1661 11.2006 11.2731 11.3108 11.4268 11.4834 11.5557 11.6025 11.6202 11.6763 11.7561 11.8023 12.0419 12.0972 12.2209 12.3167 12.3732 12.4477 12.6459 12.6802 12.7232 12.7956 12.8783 12.9476 13.0030 13.0305 13.1011 13.1261 13.2331 13.2649 13.3131 13.3637 13.5438 13.5796 13.7182 13.7516 14.4398 14.5393 15.3074 15.3916 16.2419 16.2857 16.3992 16.4562 16.7851 16.8160 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 0.9427 0.5839 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 ( 3308 PWs) bands (ev): -35.3637 -35.3637 -14.3486 -14.3483 -13.8451 -13.8450 -13.8426 -13.8423 7.6124 7.7368 7.9481 7.9896 8.1659 8.3237 8.4749 8.7222 9.0257 9.1694 9.3349 9.3936 9.7285 9.8869 10.4978 10.5504 10.5978 10.6651 10.9757 11.0230 11.1828 11.1917 11.2385 11.2546 11.4267 11.4478 11.5689 11.5738 11.6210 11.6792 11.7104 11.7538 11.9473 12.0397 12.1167 12.1801 12.3354 12.3551 12.5725 12.6248 12.6795 12.7352 12.8322 12.9248 12.9927 13.0332 13.0918 13.1194 13.1450 13.1804 13.2306 13.2838 13.4718 13.5042 13.6895 13.7042 14.2263 14.3036 15.4454 15.4966 16.3115 16.3603 16.4366 16.4476 16.6467 16.6588 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 0.9927 0.9786 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 ( 3293 PWs) bands (ev): -35.3638 -35.3638 -14.3482 -14.3480 -13.8453 -13.8452 -13.8413 -13.8413 7.2198 7.2462 7.9682 8.0207 8.1774 8.2124 8.4844 8.6530 9.0833 9.1189 9.3614 9.4384 9.6126 9.6332 10.5349 10.5420 10.8357 10.8745 11.0334 11.0587 11.1094 11.1324 11.3209 11.3454 11.4683 11.4857 11.5531 11.5635 11.7039 11.7176 11.8162 11.8332 12.0704 12.1232 12.2261 12.2596 12.3434 12.4342 12.5299 12.6025 12.6542 12.7324 12.9004 12.9463 13.0263 13.0436 13.1035 13.1046 13.1815 13.1863 13.2763 13.2873 13.7807 13.7903 13.8908 13.9078 14.8693 14.9836 15.0465 15.0506 16.3482 16.3675 16.3730 16.4042 16.9820 17.0195 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 0.1423 0.0759 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 3300 PWs) bands (ev): -35.3638 -35.3638 -14.3481 -14.3479 -13.8450 -13.8448 -13.8412 -13.8412 6.8974 6.9138 8.0501 8.1231 8.1450 8.2285 8.6773 8.8038 9.0620 9.1501 9.3886 9.4791 9.5110 9.7559 10.4592 10.4834 10.7658 10.7737 10.9878 11.0165 11.1308 11.1751 11.3351 11.3930 11.4485 11.4486 11.5169 11.5797 11.7536 11.7681 11.8007 11.8569 12.1000 12.1203 12.2677 12.2728 12.4390 12.5420 12.6184 12.6279 12.6953 12.6975 12.9903 13.0062 13.0174 13.0914 13.1286 13.1445 13.1761 13.2192 13.2928 13.3061 13.8014 13.8042 13.8697 13.8950 14.8190 14.8450 15.1946 15.2872 16.2179 16.2527 16.3735 16.3784 16.8997 16.9340 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 0.0350 0.0287 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 = 0.1667-0.6736 0.5443 ( 3301 PWs) bands (ev): -35.3638 -35.3638 -14.3482 -14.3480 -13.8448 -13.8446 -13.8420 -13.8418 6.9783 6.9991 7.9865 8.0662 8.2025 8.2699 8.8914 8.9779 9.0207 9.2914 9.3856 9.4534 9.6751 9.8834 10.4881 10.5150 10.6383 10.6538 10.8727 10.9815 11.1661 11.2006 11.2731 11.3107 11.4268 11.4834 11.5557 11.6025 11.6202 11.6763 11.7561 11.8023 12.0419 12.0972 12.2209 12.3167 12.3732 12.4477 12.6459 12.6802 12.7232 12.7956 12.8783 12.9476 13.0030 13.0305 13.1012 13.1261 13.2331 13.2649 13.3131 13.3637 13.5438 13.5796 13.7182 13.7516 14.4398 14.5393 15.3074 15.3916 16.2419 16.2857 16.3992 16.4562 16.7851 16.8160 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 0.9427 0.5838 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 ( 3302 PWs) bands (ev): -35.3637 -35.3637 -14.3485 -14.3484 -13.8452 -13.8451 -13.8424 -13.8422 7.4124 7.4521 7.9163 7.9837 8.2683 8.3366 8.7986 9.0447 9.0921 9.1222 9.4350 9.5300 9.7378 9.8222 10.2339 10.3349 10.7926 10.8264 11.0735 11.0822 11.1068 11.1661 11.2978 11.3061 11.3820 11.4110 11.4357 11.4485 11.5694 11.5912 11.8346 11.8623 11.9576 12.0346 12.1488 12.1583 12.2798 12.3826 12.5767 12.6234 12.7263 12.7709 12.8074 12.8532 12.8879 12.9775 13.0649 13.1223 13.1521 13.2413 13.2511 13.2945 13.3466 13.3593 13.5939 13.6085 14.7379 14.7999 15.1615 15.1721 16.3055 16.3268 16.4055 16.4087 16.6211 16.6554 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 ( 3306 PWs) bands (ev): -35.3637 -35.3637 -14.3487 -14.3485 -13.8452 -13.8450 -13.8431 -13.8426 7.7209 7.8195 7.9057 8.0539 8.3722 8.4374 8.5033 8.7973 9.0018 9.2672 9.3394 9.4412 9.8995 9.9474 10.1770 10.2614 10.5810 10.6789 11.0514 11.0843 11.2181 11.2206 11.2294 11.2347 11.3581 11.3883 11.4708 11.5099 11.5728 11.5789 11.8335 11.9286 11.9350 11.9616 12.0257 12.0406 12.3413 12.3541 12.5600 12.5844 12.6805 12.7035 12.7237 12.8650 12.9146 12.9814 13.0664 13.1065 13.1194 13.2536 13.2665 13.3092 13.3315 13.3429 13.5917 13.6215 14.2236 14.2434 15.4892 15.5117 16.2814 16.3248 16.4389 16.4422 16.5236 16.5245 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 ( 3308 PWs) bands (ev): -35.3637 -35.3637 -14.3486 -14.3483 -13.8451 -13.8450 -13.8426 -13.8423 7.6124 7.7368 7.9481 7.9896 8.1659 8.3237 8.4749 8.7222 9.0257 9.1694 9.3349 9.3936 9.7285 9.8869 10.4978 10.5504 10.5978 10.6651 10.9757 11.0230 11.1828 11.1917 11.2385 11.2546 11.4267 11.4478 11.5689 11.5738 11.6210 11.6792 11.7104 11.7538 11.9473 12.0397 12.1167 12.1801 12.3354 12.3551 12.5725 12.6248 12.6795 12.7352 12.8322 12.9248 12.9927 13.0332 13.0918 13.1194 13.1450 13.1804 13.2306 13.2838 13.4719 13.5042 13.6895 13.7042 14.2263 14.3036 15.4454 15.4966 16.3115 16.3603 16.4367 16.4476 16.6467 16.6588 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 0.9927 0.9786 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 ( 3298 PWs) bands (ev): -35.3637 -35.3637 -14.3486 -14.3483 -13.8451 -13.8450 -13.8425 -13.8424 7.5851 7.7202 7.9645 7.9714 8.2237 8.3545 8.4505 8.8281 8.9854 9.0653 9.3490 9.4795 9.6785 9.9784 10.2278 10.2581 10.8704 10.8889 10.9583 10.9949 11.2034 11.2124 11.2582 11.3364 11.3676 11.3931 11.5320 11.5773 11.6221 11.6343 11.7000 11.7184 12.0120 12.0138 12.0885 12.1160 12.4538 12.4965 12.5113 12.5586 12.7506 12.7879 12.8264 12.9349 13.0001 13.0051 13.0955 13.1121 13.1330 13.2091 13.2104 13.2724 13.4311 13.4430 13.5440 13.5596 14.6899 14.8067 15.1051 15.1165 16.3458 16.3814 16.4170 16.4238 16.6702 16.7133 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 ( 3308 PWs) bands (ev): -35.3637 -35.3637 -14.3486 -14.3483 -13.8451 -13.8450 -13.8426 -13.8423 7.6124 7.7368 7.9481 7.9896 8.1659 8.3237 8.4749 8.7222 9.0257 9.1694 9.3349 9.3936 9.7285 9.8869 10.4978 10.5504 10.5978 10.6651 10.9757 11.0230 11.1828 11.1917 11.2385 11.2546 11.4267 11.4478 11.5689 11.5738 11.6210 11.6792 11.7104 11.7538 11.9473 12.0397 12.1167 12.1801 12.3354 12.3551 12.5725 12.6248 12.6795 12.7352 12.8322 12.9248 12.9927 13.0332 13.0918 13.1194 13.1450 13.1804 13.2306 13.2838 13.4718 13.5042 13.6895 13.7042 14.2263 14.3036 15.4454 15.4966 16.3115 16.3603 16.4366 16.4476 16.6467 16.6588 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 0.9927 0.9786 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.7563 ev ! total energy = -585.41943440 Ry Harris-Foulkes estimate = -585.41943440 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -71.09697825 Ry hartree contribution = 113.08500596 Ry xc contribution = -216.33453512 Ry ewald contribution = -411.07255270 Ry smearing contrib. (-TS) = -0.00037429 Ry convergence has been achieved in 19 iterations Writing output data file ScNi4Au.save init_run : 7.90s CPU 4.16s WALL ( 1 calls) electrons : 314.18s CPU 167.66s WALL ( 1 calls) Called by init_run: wfcinit : 6.56s CPU 3.42s WALL ( 1 calls) potinit : 0.12s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 258.39s CPU 138.35s WALL ( 19 calls) sum_band : 47.00s CPU 24.82s WALL ( 19 calls) v_of_rho : 0.26s CPU 0.13s WALL ( 20 calls) v_h : 0.01s CPU 0.01s WALL ( 20 calls) v_xc : 0.25s CPU 0.13s WALL ( 20 calls) newd : 8.34s CPU 4.26s WALL ( 20 calls) mix_rho : 0.32s CPU 0.16s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.56s CPU 0.31s WALL ( 1248 calls) cegterg : 250.85s CPU 134.49s WALL ( 608 calls) Called by sum_band: sum_band:bec : 13.52s CPU 6.86s WALL ( 608 calls) addusdens : 3.25s CPU 1.95s WALL ( 19 calls) Called by *egterg: h_psi : 153.66s CPU 81.84s WALL ( 2553 calls) s_psi : 13.22s CPU 6.80s WALL ( 2553 calls) g_psi : 0.17s CPU 0.09s WALL ( 1913 calls) cdiaghg : 69.47s CPU 38.00s WALL ( 2521 calls) cegterg:over : 7.84s CPU 4.11s WALL ( 1913 calls) cegterg:upda : 5.12s CPU 2.75s WALL ( 1913 calls) cegterg:last : 1.78s CPU 1.07s WALL ( 641 calls) cdiaghg:chol : 3.98s CPU 2.16s WALL ( 2521 calls) cdiaghg:inve : 2.36s CPU 1.37s WALL ( 2521 calls) cdiaghg:para : 4.69s CPU 2.54s WALL ( 5042 calls) Called by h_psi: h_psi:vloc : 125.85s CPU 67.33s WALL ( 2553 calls) h_psi:vnl : 27.66s CPU 14.38s WALL ( 2553 calls) add_vuspsi : 17.79s CPU 9.15s WALL ( 2553 calls) General routines calbec : 13.41s CPU 7.08s WALL ( 3161 calls) fft : 0.86s CPU 0.44s WALL ( 604 calls) ffts : 0.14s CPU 0.07s WALL ( 156 calls) fftw : 140.56s CPU 75.20s WALL ( 578108 calls) interpolate : 0.26s CPU 0.13s WALL ( 156 calls) Parallel routines fft_scatter : 65.36s CPU 34.86s WALL ( 578868 calls) PWSCF : 5m26.98s CPU 2m57.89s WALL This run was terminated on: 6:13:37 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=