Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:31:54 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 88 34 9 4856 1195 181 Max 90 35 10 4859 1227 190 Sum 3179 1259 353 174829 43495 6715 bravais-lattice index = 14 lattice parameter (alat) = 9.8147 a.u. unit-cell volume = 1185.2512 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 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)= 9.814688 celldm(2)= 1.000000 celldm(3)= 1.284631 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.218246 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.218246 0.975894 0.000000 ) a(3) = ( 0.000000 0.000000 1.284631 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.223637 -0.000000 ) b(2) = ( 0.000000 1.024702 -0.000000 ) b(3) = ( 0.000000 0.000000 0.778434 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 Se 6.00 78.96000 Se( 1.00) K 9.00 39.09830 K( 1.00) Au 11.00 196.96660 Au( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6423155 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6423155 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.1946084), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.3892168), wk = 0.0100000 k( 4) = ( 0.0000000 0.2049403 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2049403 0.1946084), wk = 0.0400000 k( 6) = ( 0.0000000 0.2049403 -0.3892168), wk = 0.0200000 k( 7) = ( 0.0000000 0.4098807 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4098807 0.1946084), wk = 0.0400000 k( 9) = ( 0.0000000 0.4098807 -0.3892168), wk = 0.0200000 k( 10) = ( 0.2000000 0.0447274 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 0.0447274 0.1946084), wk = 0.0400000 k( 12) = ( 0.2000000 0.0447274 -0.3892168), wk = 0.0200000 k( 13) = ( 0.2000000 0.2496678 -0.0000000), wk = 0.0200000 k( 14) = ( 0.2000000 0.2496678 0.1946084), wk = 0.0400000 k( 15) = ( 0.2000000 0.2496678 -0.3892168), wk = 0.0200000 k( 16) = ( 0.2000000 0.4546081 -0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.4546081 0.1946084), wk = 0.0400000 k( 18) = ( 0.2000000 0.4546081 -0.3892168), wk = 0.0200000 k( 19) = ( 0.2000000 -0.3651532 0.0000000), wk = 0.0200000 k( 20) = ( 0.2000000 -0.3651532 0.1946084), wk = 0.0400000 k( 21) = ( 0.2000000 -0.3651532 -0.3892168), wk = 0.0200000 k( 22) = ( 0.2000000 -0.1602129 -0.0000000), wk = 0.0200000 k( 23) = ( 0.2000000 -0.1602129 0.1946084), wk = 0.0400000 k( 24) = ( 0.2000000 -0.1602129 -0.3892168), wk = 0.0200000 k( 25) = ( 0.4000000 0.0894549 -0.0000000), wk = 0.0200000 k( 26) = ( 0.4000000 0.0894549 0.1946084), wk = 0.0400000 k( 27) = ( 0.4000000 0.0894549 -0.3892168), wk = 0.0200000 k( 28) = ( 0.4000000 0.2943952 -0.0000000), wk = 0.0200000 k( 29) = ( 0.4000000 0.2943952 0.1946084), wk = 0.0400000 k( 30) = ( 0.4000000 0.2943952 -0.3892168), wk = 0.0200000 k( 31) = ( 0.4000000 0.4993356 -0.0000000), wk = 0.0200000 k( 32) = ( 0.4000000 0.4993356 0.1946084), wk = 0.0400000 k( 33) = ( 0.4000000 0.4993356 -0.3892168), wk = 0.0200000 k( 34) = ( 0.4000000 -0.3204258 0.0000000), wk = 0.0200000 k( 35) = ( 0.4000000 -0.3204258 0.1946084), wk = 0.0400000 k( 36) = ( 0.4000000 -0.3204258 -0.3892168), wk = 0.0200000 k( 37) = ( 0.4000000 -0.1154855 -0.0000000), wk = 0.0200000 k( 38) = ( 0.4000000 -0.1154855 0.1946084), wk = 0.0400000 k( 39) = ( 0.4000000 -0.1154855 -0.3892168), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0400000 k( 12) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 14) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0400000 k( 15) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0400000 k( 18) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0200000 k( 19) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0200000 k( 20) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0400000 k( 21) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 22) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0200000 k( 23) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0400000 k( 24) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 25) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 26) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0400000 k( 27) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 28) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0200000 k( 29) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0400000 k( 30) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0200000 k( 31) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0200000 k( 32) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0400000 k( 33) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 k( 34) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0200000 k( 35) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0400000 k( 36) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 37) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0200000 k( 38) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0400000 k( 39) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0200000 Dense grid: 174829 G-vectors FFT dimensions: ( 72, 72, 90) Smooth grid: 43495 G-vectors FFT dimensions: ( 45, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 312, 62) NL pseudopotentials 0.39 Mb ( 156, 164) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.04 Mb ( 4859) G-vector shells 0.02 Mb ( 2444) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.18 Mb ( 312, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.31 Mb ( 164, 2, 62) Arrays for rho mixing 1.90 Mb ( 15552, 8) Initial potential from superposition of free atoms starting charge 51.96197, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 51.3 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.01E-04, avg # of iterations = 3.2 total cpu time spent up to now is 18.0 secs total energy = -329.54300636 Ry Harris-Foulkes estimate = -329.77463295 Ry estimated scf accuracy < 0.31006215 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-04, avg # of iterations = 3.3 total cpu time spent up to now is 25.9 secs total energy = -329.60708891 Ry Harris-Foulkes estimate = -329.81868496 Ry estimated scf accuracy < 0.41933565 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-04, avg # of iterations = 2.0 total cpu time spent up to now is 32.0 secs total energy = -329.69195727 Ry Harris-Foulkes estimate = -329.69267925 Ry estimated scf accuracy < 0.00240861 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-06, avg # of iterations = 4.7 total cpu time spent up to now is 41.8 secs total energy = -329.69538310 Ry Harris-Foulkes estimate = -329.69572102 Ry estimated scf accuracy < 0.00088054 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-06, avg # of iterations = 2.4 total cpu time spent up to now is 47.6 secs total energy = -329.69541903 Ry Harris-Foulkes estimate = -329.69546231 Ry estimated scf accuracy < 0.00010287 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-07, avg # of iterations = 3.0 total cpu time spent up to now is 54.9 secs total energy = -329.69545537 Ry Harris-Foulkes estimate = -329.69545578 Ry estimated scf accuracy < 0.00000287 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-09, avg # of iterations = 2.5 total cpu time spent up to now is 61.3 secs total energy = -329.69545608 Ry Harris-Foulkes estimate = -329.69545605 Ry estimated scf accuracy < 0.00000005 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-11, avg # of iterations = 4.0 total cpu time spent up to now is 70.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5425 PWs) bands (ev): -24.4013 -24.4013 -24.3880 -24.3880 -8.1454 -8.1454 -8.0687 -8.0687 -7.9036 -7.9036 -7.8180 -7.8180 -7.8009 -7.8009 -7.7847 -7.7847 -7.4091 -7.4091 -6.5961 -6.5961 -0.3309 -0.3309 0.2927 0.2927 0.9027 0.9027 1.3233 1.3233 1.5505 1.5505 2.2954 2.2954 2.5237 2.5237 2.6970 2.6970 3.0406 3.0406 3.2740 3.2740 3.3438 3.3438 3.5024 3.5024 3.5275 3.5275 4.3550 4.3550 4.3658 4.3658 5.3781 5.3781 7.4186 7.4186 7.7053 7.7053 7.9906 7.9906 9.9111 9.9111 10.3403 10.3403 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 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 0.1946 ( 5462 PWs) bands (ev): -24.3994 -24.3994 -24.3900 -24.3900 -8.1441 -8.1441 -8.0893 -8.0893 -7.8973 -7.8973 -7.8489 -7.8489 -7.7958 -7.7958 -7.7882 -7.7882 -7.2701 -7.2701 -6.7109 -6.7109 -0.1113 -0.1113 0.4379 0.4379 0.9570 0.9570 1.3253 1.3253 1.5095 1.5095 2.0532 2.0532 2.3328 2.3328 2.4845 2.4845 2.7034 2.7034 3.0885 3.0885 3.2486 3.2486 3.4808 3.4808 4.0573 4.0573 4.2709 4.2709 4.6424 4.6424 5.2993 5.2993 7.9530 7.9530 8.1247 8.1247 8.2753 8.2753 9.5633 9.5633 9.6770 9.6770 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3892 ( 5430 PWs) bands (ev): -24.3947 -24.3947 -24.3947 -24.3947 -8.1267 -8.1267 -8.1267 -8.1267 -7.8809 -7.8809 -7.8809 -7.8809 -7.7894 -7.7894 -7.7894 -7.7894 -6.9839 -6.9839 -6.9839 -6.9839 0.3718 0.3718 0.3718 0.3718 1.2551 1.2551 1.2551 1.2551 1.4205 1.4205 1.4205 1.4205 2.3051 2.3051 2.3051 2.3051 2.8602 2.8602 2.8602 2.8602 3.1760 3.1760 3.1760 3.1760 4.3620 4.3620 4.3620 4.3620 5.0496 5.0496 5.0496 5.0496 8.5730 8.5730 8.5730 8.5730 8.7191 8.7191 8.7191 8.7191 10.2887 10.2887 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2049-0.0000 ( 5440 PWs) bands (ev): -24.4009 -24.4009 -24.3882 -24.3882 -8.1469 -8.1469 -8.1008 -8.1008 -7.9083 -7.9083 -7.8708 -7.8708 -7.8240 -7.8240 -7.8048 -7.8048 -7.2727 -7.2727 -6.5685 -6.5685 -0.3120 -0.3120 0.3041 0.3041 0.8963 0.8963 1.3382 1.3382 1.5616 1.5616 2.2993 2.2993 2.4683 2.4683 2.7047 2.7047 2.9669 2.9669 3.1539 3.1539 3.2845 3.2845 3.4697 3.4697 3.5388 3.5388 4.1329 4.1329 4.4209 4.4209 5.3584 5.3584 7.5799 7.5799 7.8538 7.8538 8.8124 8.8124 9.3290 9.3290 10.2727 10.2727 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2049 0.1946 ( 5445 PWs) bands (ev): -24.3990 -24.3990 -24.3900 -24.3900 -8.1543 -8.1543 -8.1117 -8.1117 -7.9105 -7.9105 -7.8754 -7.8754 -7.8224 -7.8224 -7.7994 -7.7994 -7.1660 -7.1660 -6.6714 -6.6714 -0.1134 -0.1134 0.4382 0.4382 0.9536 0.9536 1.3196 1.3196 1.5172 1.5172 1.9886 1.9886 2.3234 2.3234 2.4577 2.4577 2.7247 2.7247 3.0787 3.0787 3.2666 3.2666 3.4294 3.4294 3.9841 3.9841 4.2696 4.2696 4.4922 4.4922 5.2735 5.2735 7.9345 7.9345 8.2743 8.2743 8.8844 8.8844 9.2667 9.2667 9.6819 9.6819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2049-0.3892 ( 5424 PWs) bands (ev): -24.3945 -24.3945 -24.3945 -24.3945 -8.1490 -8.1490 -8.1363 -8.1363 -7.9104 -7.9104 -7.8827 -7.8827 -7.8124 -7.8124 -7.7997 -7.7997 -6.9182 -6.9182 -6.9170 -6.9170 0.3363 0.3363 0.3491 0.3491 1.2463 1.2463 1.2555 1.2555 1.3641 1.3641 1.4433 1.4433 2.2824 2.2824 2.3260 2.3260 2.7937 2.7937 2.9433 2.9433 3.1889 3.1889 3.2072 3.2072 4.2923 4.2923 4.3291 4.3291 4.9243 4.9243 5.0011 5.0011 8.3069 8.3069 8.3720 8.3720 9.0849 9.0849 9.1808 9.1808 10.2524 10.2538 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4099-0.0000 ( 5431 PWs) bands (ev): -24.4001 -24.4001 -24.3883 -24.3883 -8.1681 -8.1681 -8.1464 -8.1464 -7.9287 -7.9287 -7.9071 -7.9071 -7.8506 -7.8506 -7.8099 -7.8099 -7.1080 -7.1080 -6.5293 -6.5293 -0.2828 -0.2828 0.3062 0.3062 0.8812 0.8812 1.3754 1.3754 1.5994 1.5994 2.3203 2.3203 2.4449 2.4449 2.7379 2.7379 2.8573 2.8573 3.0727 3.0727 3.1892 3.1892 3.2761 3.2761 3.4382 3.4382 3.7882 3.7882 4.4766 4.4766 5.4608 5.4608 7.9299 7.9299 8.5742 8.5742 9.1580 9.1580 9.4235 9.4235 9.6247 9.6247 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4099 0.1946 ( 5449 PWs) bands (ev): -24.3984 -24.3984 -24.3901 -24.3901 -8.1882 -8.1882 -8.1398 -8.1398 -7.9334 -7.9334 -7.9055 -7.9055 -7.8444 -7.8444 -7.8064 -7.8064 -7.0259 -7.0259 -6.6133 -6.6133 -0.1140 -0.1140 0.4217 0.4217 0.9408 0.9408 1.3094 1.3094 1.5366 1.5366 1.9242 1.9242 2.3488 2.3488 2.4258 2.4258 2.7540 2.7540 3.0573 3.0573 3.2079 3.2079 3.3464 3.3464 3.8489 3.8489 4.1605 4.1605 4.4073 4.4073 5.2922 5.2922 8.0076 8.0076 8.4201 8.4201 8.9403 8.9403 9.6679 9.6679 10.1016 10.1017 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4099-0.3892 ( 5454 PWs) bands (ev): -24.3943 -24.3943 -24.3943 -24.3943 -8.1760 -8.1760 -8.1689 -8.1689 -7.9299 -7.9299 -7.9151 -7.9151 -7.8209 -7.8209 -7.8145 -7.8145 -6.8206 -6.8206 -6.8201 -6.8201 0.2936 0.2936 0.3002 0.3002 1.2333 1.2333 1.2359 1.2359 1.3607 1.3607 1.4022 1.4022 2.2870 2.2870 2.3058 2.3058 2.8481 2.8481 2.9162 2.9162 3.2111 3.2111 3.2294 3.2294 4.2932 4.2932 4.2954 4.2954 4.7869 4.7869 4.8459 4.8459 7.9255 7.9255 7.9599 7.9599 9.8620 9.8620 10.0284 10.0284 10.3007 10.3007 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0447-0.0000 ( 5440 PWs) bands (ev): -24.4009 -24.4009 -24.3882 -24.3882 -8.1469 -8.1469 -8.1008 -8.1008 -7.9083 -7.9083 -7.8708 -7.8708 -7.8240 -7.8240 -7.8048 -7.8048 -7.2727 -7.2727 -6.5685 -6.5685 -0.3120 -0.3120 0.3041 0.3041 0.8963 0.8963 1.3382 1.3382 1.5616 1.5616 2.2993 2.2993 2.4683 2.4683 2.7047 2.7047 2.9669 2.9669 3.1539 3.1539 3.2845 3.2845 3.4697 3.4697 3.5388 3.5388 4.1329 4.1329 4.4209 4.4209 5.3584 5.3584 7.5799 7.5799 7.8538 7.8538 8.8124 8.8124 9.3290 9.3290 10.2727 10.2727 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0447 0.1946 ( 5445 PWs) bands (ev): -24.3990 -24.3990 -24.3900 -24.3900 -8.1543 -8.1543 -8.1117 -8.1117 -7.9105 -7.9105 -7.8754 -7.8754 -7.8224 -7.8224 -7.7994 -7.7994 -7.1660 -7.1660 -6.6714 -6.6714 -0.1134 -0.1134 0.4382 0.4382 0.9536 0.9536 1.3196 1.3196 1.5172 1.5172 1.9886 1.9886 2.3234 2.3234 2.4577 2.4577 2.7247 2.7247 3.0787 3.0787 3.2666 3.2666 3.4294 3.4294 3.9841 3.9841 4.2696 4.2696 4.4922 4.4922 5.2735 5.2735 7.9345 7.9345 8.2743 8.2743 8.8844 8.8844 9.2667 9.2667 9.6819 9.6819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0447-0.3892 ( 5424 PWs) bands (ev): -24.3945 -24.3945 -24.3945 -24.3945 -8.1490 -8.1490 -8.1363 -8.1363 -7.9104 -7.9104 -7.8827 -7.8827 -7.8124 -7.8124 -7.7997 -7.7997 -6.9182 -6.9182 -6.9170 -6.9170 0.3363 0.3363 0.3491 0.3491 1.2463 1.2463 1.2555 1.2555 1.3641 1.3641 1.4433 1.4433 2.2824 2.2824 2.3260 2.3260 2.7937 2.7937 2.9433 2.9433 3.1889 3.1889 3.2072 3.2072 4.2923 4.2923 4.3291 4.3291 4.9243 4.9243 5.0011 5.0011 8.3069 8.3069 8.3720 8.3720 9.0849 9.0849 9.1808 9.1808 10.2513 10.2537 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2497-0.0000 ( 5467 PWs) bands (ev): -24.4005 -24.4005 -24.3883 -24.3883 -8.1545 -8.1545 -8.1292 -8.1292 -7.9300 -7.9300 -7.9016 -7.9016 -7.8618 -7.8618 -7.8088 -7.8088 -7.1696 -7.1696 -6.4958 -6.4958 -0.2940 -0.2940 0.2923 0.2923 0.8789 0.8789 1.3363 1.3363 1.5733 1.5733 2.3147 2.3147 2.4696 2.4696 2.7118 2.7118 2.9571 2.9571 3.1314 3.1314 3.2687 3.2687 3.3793 3.3793 3.4711 3.4711 3.9276 3.9276 4.4564 4.4564 5.1836 5.1836 7.7314 7.7314 8.0159 8.0159 8.6681 8.6681 9.2981 9.2981 10.6634 10.6634 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2497 0.1946 ( 5445 PWs) bands (ev): -24.3987 -24.3987 -24.3900 -24.3900 -8.1677 -8.1677 -8.1338 -8.1338 -7.9473 -7.9473 -7.8902 -7.8902 -7.8477 -7.8477 -7.8113 -7.8113 -7.0701 -7.0701 -6.5968 -6.5968 -0.1036 -0.1036 0.4258 0.4258 0.9428 0.9428 1.3031 1.3031 1.5224 1.5224 1.9628 1.9628 2.3432 2.3432 2.4308 2.4308 2.7036 2.7036 3.0738 3.0738 3.2950 3.2950 3.4200 3.4200 3.8732 3.8732 4.2039 4.2039 4.3455 4.3455 5.2107 5.2107 8.0450 8.0450 8.4298 8.4298 8.7528 8.7528 9.1877 9.1877 9.8571 9.8571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2497-0.3892 ( 5450 PWs) bands (ev): -24.3943 -24.3943 -24.3943 -24.3943 -8.1781 -8.1781 -8.1428 -8.1428 -7.9527 -7.9527 -7.8850 -7.8850 -7.8367 -7.8367 -7.8135 -7.8135 -6.8386 -6.8386 -6.8308 -6.8308 0.3213 0.3213 0.3507 0.3507 1.2425 1.2425 1.2434 1.2434 1.3254 1.3254 1.4386 1.4386 2.2427 2.2427 2.3425 2.3425 2.7415 2.7415 2.9996 2.9996 3.2010 3.2010 3.2441 3.2441 4.1616 4.1616 4.2102 4.2102 4.8217 4.8217 4.9839 4.9839 8.6225 8.6225 8.7278 8.7278 8.7612 8.7612 8.9509 8.9509 10.0141 10.0152 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4546-0.0000 ( 5455 PWs) bands (ev): -24.3998 -24.3998 -24.3884 -24.3884 -8.1615 -8.1615 -8.1384 -8.1384 -7.9366 -7.9366 -7.9067 -7.9067 -7.8601 -7.8601 -7.8106 -7.8106 -7.1237 -7.1237 -6.5113 -6.5113 -0.2633 -0.2633 0.2910 0.2910 0.9030 0.9030 1.3803 1.3803 1.5972 1.5972 2.3550 2.3550 2.4570 2.4570 2.7454 2.7454 2.9086 2.9086 3.0663 3.0663 3.1760 3.1760 3.2023 3.2023 3.4174 3.4174 3.6837 3.6837 4.5304 4.5304 5.3342 5.3342 8.1130 8.1130 8.4185 8.4185 8.4720 8.4720 9.7745 9.7745 9.9181 9.9181 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4546 0.1946 ( 5439 PWs) bands (ev): -24.3981 -24.3981 -24.3900 -24.3900 -8.1804 -8.1804 -8.1372 -8.1372 -7.9506 -7.9506 -7.8956 -7.8956 -7.8481 -7.8481 -7.8113 -7.8113 -7.0335 -7.0335 -6.6007 -6.6007 -0.0981 -0.0981 0.4114 0.4114 0.9587 0.9587 1.3131 1.3131 1.5385 1.5385 1.9278 1.9278 2.3701 2.3701 2.4323 2.4323 2.7463 2.7463 3.0880 3.0880 3.2288 3.2288 3.3422 3.3422 3.7461 3.7461 4.0629 4.0629 4.3792 4.3792 5.2470 5.2470 8.0927 8.0927 8.6361 8.6361 8.9015 8.9015 9.1859 9.1859 10.2357 10.2357 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4546-0.3892 ( 5446 PWs) bands (ev): -24.3941 -24.3941 -24.3941 -24.3941 -8.1865 -8.1865 -8.1513 -8.1513 -7.9543 -7.9543 -7.8939 -7.8939 -7.8302 -7.8302 -7.8162 -7.8162 -6.8224 -6.8224 -6.8115 -6.8115 0.2894 0.2894 0.3125 0.3125 1.2391 1.2391 1.2447 1.2447 1.3508 1.3508 1.4224 1.4224 2.2549 2.2549 2.3455 2.3455 2.8270 2.8270 2.9982 2.9982 3.2094 3.2094 3.2425 3.2425 4.1452 4.1452 4.1492 4.1492 4.7168 4.7168 4.8653 4.8653 8.2721 8.2721 8.3227 8.3227 9.3607 9.3608 9.6600 9.6600 10.1890 10.1891 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3652 0.0000 ( 5436 PWs) bands (ev): -24.3998 -24.3998 -24.3884 -24.3884 -8.1448 -8.1448 -8.1263 -8.1263 -7.9105 -7.9105 -7.8975 -7.8975 -7.8295 -7.8295 -7.8032 -7.8032 -7.1850 -7.1850 -6.5958 -6.5958 -0.2612 -0.2612 0.3045 0.3045 0.9399 0.9399 1.4097 1.4097 1.5914 1.5914 2.3453 2.3453 2.4011 2.4011 2.7618 2.7618 2.8846 2.8846 2.9765 2.9765 3.1470 3.1470 3.3353 3.3353 3.4417 3.4417 3.7579 3.7579 4.5743 4.5743 5.4790 5.4790 8.1394 8.1394 8.7322 8.7322 9.1147 9.1147 9.2023 9.2023 9.3461 9.3461 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3652 0.1946 ( 5452 PWs) bands (ev): -24.3982 -24.3982 -24.3901 -24.3901 -8.1668 -8.1668 -8.1241 -8.1241 -7.9172 -7.9172 -7.8877 -7.8877 -7.8271 -7.8271 -7.7991 -7.7991 -7.0990 -7.0990 -6.6786 -6.6786 -0.1035 -0.1035 0.4150 0.4150 0.9824 0.9824 1.3369 1.3369 1.5393 1.5393 1.9245 1.9245 2.3586 2.3586 2.4419 2.4419 2.8031 2.8031 3.0827 3.0827 3.1857 3.1857 3.3423 3.3423 3.7862 3.7862 4.0945 4.0945 4.4789 4.4789 5.2730 5.2730 8.2711 8.2711 8.5878 8.5878 8.9157 8.9157 9.5036 9.5036 9.8634 9.8634 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3652-0.3892 ( 5472 PWs) bands (ev): -24.3942 -24.3942 -24.3942 -24.3942 -8.1628 -8.1628 -8.1487 -8.1487 -7.9143 -7.9143 -7.8950 -7.8950 -7.8070 -7.8070 -7.8055 -7.8055 -6.8904 -6.8904 -6.8833 -6.8833 0.2823 0.2823 0.2899 0.2899 1.2472 1.2472 1.2480 1.2480 1.4130 1.4130 1.4170 1.4170 2.2967 2.2967 2.3363 2.3363 2.9093 2.9093 2.9567 2.9567 3.2138 3.2138 3.2143 3.2143 4.2584 4.2584 4.2596 4.2596 4.7210 4.7210 4.7555 4.7555 8.2655 8.2655 8.2846 8.2846 9.5287 9.5287 9.7760 9.7760 10.2906 10.2907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1602-0.0000 ( 5426 PWs) bands (ev): -24.4005 -24.4005 -24.3883 -24.3883 -8.1417 -8.1417 -8.0964 -8.0964 -7.9054 -7.9054 -7.8640 -7.8640 -7.8077 -7.8077 -7.7891 -7.7891 -7.2850 -7.2850 -6.6328 -6.6328 -0.2910 -0.2910 0.3201 0.3201 0.9341 0.9341 1.3808 1.3808 1.5657 1.5657 2.3138 2.3138 2.3810 2.3810 2.7233 2.7233 2.9309 2.9309 2.9951 2.9951 3.2480 3.2480 3.4657 3.4657 3.6059 3.6059 4.0367 4.0367 4.5130 4.5130 5.4117 5.4117 7.7395 7.7395 8.7788 8.7788 8.9193 8.9193 9.2524 9.2524 9.4337 9.4337 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1602 0.1946 ( 5458 PWs) bands (ev): -24.3987 -24.3987 -24.3901 -24.3901 -8.1527 -8.1527 -8.1063 -8.1063 -7.9028 -7.9028 -7.8673 -7.8673 -7.8057 -7.8057 -7.7859 -7.7859 -7.1877 -7.1877 -6.7243 -6.7243 -0.1144 -0.1144 0.4388 0.4388 0.9795 0.9795 1.3457 1.3457 1.5237 1.5237 1.9434 1.9434 2.3191 2.3191 2.4650 2.4650 2.7795 2.7795 3.0986 3.0986 3.2239 3.2239 3.3855 3.3855 3.9248 3.9248 4.3239 4.3239 4.4385 4.4385 5.2568 5.2568 8.3320 8.3320 8.7505 8.7505 8.8880 8.8880 9.1828 9.1828 9.3697 9.3697 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1602-0.3892 ( 5426 PWs) bands (ev): -24.3944 -24.3944 -24.3944 -24.3944 -8.1394 -8.1394 -8.1394 -8.1394 -7.8884 -7.8884 -7.8884 -7.8884 -7.7909 -7.7909 -7.7909 -7.7909 -6.9528 -6.9528 -6.9528 -6.9528 0.3108 0.3108 0.3108 0.3108 1.2538 1.2538 1.2538 1.2538 1.4273 1.4273 1.4273 1.4273 2.3239 2.3239 2.3239 2.3239 2.9116 2.9116 2.9116 2.9116 3.1963 3.1963 3.1963 3.1963 4.3032 4.3032 4.3032 4.3032 4.8654 4.8654 4.8654 4.8654 8.6737 8.6737 8.6738 8.6738 9.0699 9.0699 9.0699 9.0699 10.1749 10.1750 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0895-0.0000 ( 5431 PWs) bands (ev): -24.4001 -24.4001 -24.3883 -24.3883 -8.1681 -8.1681 -8.1464 -8.1464 -7.9287 -7.9287 -7.9071 -7.9071 -7.8506 -7.8506 -7.8099 -7.8099 -7.1080 -7.1080 -6.5293 -6.5293 -0.2828 -0.2828 0.3062 0.3062 0.8812 0.8812 1.3754 1.3754 1.5994 1.5994 2.3203 2.3203 2.4449 2.4449 2.7379 2.7379 2.8573 2.8573 3.0727 3.0727 3.1892 3.1892 3.2761 3.2761 3.4382 3.4382 3.7882 3.7882 4.4766 4.4766 5.4608 5.4608 7.9299 7.9299 8.5742 8.5742 9.1581 9.1581 9.4235 9.4235 9.6247 9.6248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0895 0.1946 ( 5449 PWs) bands (ev): -24.3984 -24.3984 -24.3901 -24.3901 -8.1882 -8.1882 -8.1398 -8.1398 -7.9334 -7.9334 -7.9055 -7.9055 -7.8444 -7.8444 -7.8064 -7.8064 -7.0259 -7.0259 -6.6133 -6.6133 -0.1140 -0.1140 0.4217 0.4217 0.9408 0.9408 1.3094 1.3094 1.5366 1.5366 1.9242 1.9242 2.3488 2.3488 2.4258 2.4258 2.7540 2.7540 3.0573 3.0573 3.2079 3.2079 3.3464 3.3464 3.8489 3.8489 4.1605 4.1605 4.4073 4.4073 5.2922 5.2922 8.0076 8.0076 8.4201 8.4201 8.9403 8.9403 9.6679 9.6679 10.1016 10.1017 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0895-0.3892 ( 5454 PWs) bands (ev): -24.3943 -24.3943 -24.3943 -24.3943 -8.1760 -8.1760 -8.1689 -8.1689 -7.9299 -7.9299 -7.9151 -7.9151 -7.8209 -7.8209 -7.8145 -7.8145 -6.8206 -6.8206 -6.8201 -6.8201 0.2936 0.2936 0.3002 0.3002 1.2333 1.2333 1.2359 1.2359 1.3607 1.3607 1.4022 1.4022 2.2870 2.2870 2.3058 2.3058 2.8481 2.8481 2.9162 2.9162 3.2111 3.2111 3.2294 3.2294 4.2932 4.2932 4.2954 4.2954 4.7869 4.7869 4.8459 4.8459 7.9255 7.9255 7.9599 7.9599 9.8620 9.8620 10.0284 10.0284 10.3007 10.3007 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2944-0.0000 ( 5455 PWs) bands (ev): -24.3998 -24.3998 -24.3884 -24.3884 -8.1615 -8.1615 -8.1384 -8.1384 -7.9366 -7.9366 -7.9067 -7.9067 -7.8601 -7.8601 -7.8106 -7.8106 -7.1237 -7.1237 -6.5113 -6.5113 -0.2633 -0.2633 0.2910 0.2910 0.9030 0.9030 1.3803 1.3803 1.5972 1.5972 2.3550 2.3550 2.4570 2.4570 2.7454 2.7454 2.9086 2.9086 3.0663 3.0663 3.1760 3.1760 3.2023 3.2023 3.4174 3.4174 3.6837 3.6837 4.5304 4.5304 5.3342 5.3342 8.1130 8.1130 8.4185 8.4185 8.4720 8.4720 9.7745 9.7745 9.9181 9.9181 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2944 0.1946 ( 5439 PWs) bands (ev): -24.3981 -24.3981 -24.3900 -24.3900 -8.1804 -8.1804 -8.1372 -8.1372 -7.9506 -7.9506 -7.8956 -7.8956 -7.8481 -7.8481 -7.8113 -7.8113 -7.0335 -7.0335 -6.6007 -6.6007 -0.0981 -0.0981 0.4114 0.4114 0.9587 0.9587 1.3131 1.3131 1.5385 1.5385 1.9278 1.9278 2.3701 2.3701 2.4323 2.4323 2.7463 2.7463 3.0880 3.0880 3.2288 3.2288 3.3422 3.3422 3.7461 3.7461 4.0629 4.0629 4.3792 4.3792 5.2470 5.2470 8.0928 8.0928 8.6361 8.6361 8.9015 8.9015 9.1859 9.1859 10.2357 10.2357 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2944-0.3892 ( 5446 PWs) bands (ev): -24.3941 -24.3941 -24.3941 -24.3941 -8.1865 -8.1865 -8.1513 -8.1513 -7.9543 -7.9543 -7.8939 -7.8939 -7.8302 -7.8302 -7.8162 -7.8162 -6.8224 -6.8224 -6.8115 -6.8115 0.2894 0.2894 0.3125 0.3125 1.2391 1.2391 1.2447 1.2447 1.3508 1.3508 1.4224 1.4224 2.2549 2.2549 2.3455 2.3455 2.8270 2.8270 2.9982 2.9982 3.2094 3.2094 3.2425 3.2425 4.1452 4.1452 4.1492 4.1492 4.7168 4.7168 4.8653 4.8653 8.2721 8.2721 8.3227 8.3227 9.3607 9.3608 9.6600 9.6600 10.1889 10.1889 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4993-0.0000 ( 5454 PWs) bands (ev): -24.3993 -24.3993 -24.3885 -24.3885 -8.1455 -8.1455 -8.1120 -8.1120 -7.9070 -7.9070 -7.8952 -7.8952 -7.8453 -7.8453 -7.8046 -7.8046 -7.2200 -7.2200 -6.5641 -6.5641 -0.2325 -0.2325 0.2753 0.2753 0.9703 0.9703 1.4147 1.4147 1.6033 1.6033 2.3943 2.3943 2.4950 2.4950 2.8069 2.8069 2.9396 2.9396 2.9998 2.9998 3.1468 3.1468 3.1981 3.1981 3.3738 3.3738 3.4406 3.4406 4.6436 4.6436 5.4972 5.4972 8.0251 8.0251 8.1979 8.1979 8.7307 8.7307 8.9176 8.9176 10.6174 10.6174 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4993 0.1946 ( 5468 PWs) bands (ev): -24.3977 -24.3977 -24.3901 -24.3901 -8.1594 -8.1594 -8.1225 -8.1225 -7.9256 -7.9256 -7.8841 -7.8841 -7.8308 -7.8308 -7.8056 -7.8056 -7.1161 -7.1161 -6.6566 -6.6566 -0.0792 -0.0792 0.3950 0.3950 1.0059 1.0059 1.3369 1.3369 1.5490 1.5490 1.9476 1.9476 2.4011 2.4011 2.4539 2.4539 2.8187 2.8187 3.1047 3.1047 3.2023 3.2023 3.3299 3.3299 3.6195 3.6195 3.9094 3.9094 4.5014 4.5014 5.2570 5.2570 7.9669 7.9669 8.6515 8.6515 8.9594 8.9594 9.3387 9.3387 10.1282 10.1282 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4993-0.3892 ( 5478 PWs) bands (ev): -24.3939 -24.3939 -24.3939 -24.3939 -8.1693 -8.1693 -8.1379 -8.1379 -7.9316 -7.9316 -7.8810 -7.8810 -7.8157 -7.8157 -7.8084 -7.8084 -6.8878 -6.8878 -6.8759 -6.8759 0.2852 0.2852 0.3010 0.3010 1.2484 1.2484 1.2615 1.2615 1.3974 1.3974 1.4426 1.4426 2.2793 2.2793 2.3581 2.3581 2.9293 2.9293 3.0354 3.0354 3.2069 3.2069 3.2257 3.2257 4.0884 4.0884 4.1496 4.1496 4.5942 4.5942 4.7358 4.7358 8.4626 8.4626 8.4785 8.4785 9.4334 9.4334 9.6892 9.6895 10.1164 10.1737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3204 0.0000 ( 5436 PWs) bands (ev): -24.3993 -24.3993 -24.3885 -24.3885 -8.1370 -8.1370 -8.1080 -8.1080 -7.9060 -7.9060 -7.8719 -7.8719 -7.8158 -7.8158 -7.7966 -7.7966 -7.2681 -7.2681 -6.6173 -6.6173 -0.2308 -0.2308 0.2821 0.2821 0.9927 0.9927 1.4338 1.4338 1.5963 1.5963 2.3788 2.3788 2.4759 2.4759 2.7902 2.7902 2.9377 2.9377 2.9913 2.9913 3.0633 3.0633 3.2966 3.2966 3.4028 3.4028 3.4847 3.4847 4.6761 4.6761 5.6113 5.6113 8.0631 8.0631 8.4031 8.4031 8.4639 8.4639 9.1327 9.1327 10.2969 10.2969 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3204 0.1946 ( 5452 PWs) bands (ev): -24.3977 -24.3977 -24.3902 -24.3902 -8.1509 -8.1509 -8.1192 -8.1192 -7.9050 -7.9050 -7.8771 -7.8771 -7.8118 -7.8118 -7.7925 -7.7925 -7.1634 -7.1634 -6.7064 -6.7064 -0.0821 -0.0821 0.3958 0.3958 1.0186 1.0186 1.3515 1.3515 1.5483 1.5483 1.9463 1.9463 2.4068 2.4068 2.4438 2.4438 2.8591 2.8591 3.0916 3.0916 3.1895 3.1895 3.3212 3.3212 3.6728 3.6728 3.9026 3.9026 4.5973 4.5973 5.2516 5.2516 7.9367 7.9367 8.8056 8.8056 9.0864 9.0864 9.2318 9.2318 10.1909 10.1909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3204-0.3892 ( 5476 PWs) bands (ev): -24.3940 -24.3940 -24.3940 -24.3940 -8.1476 -8.1476 -8.1476 -8.1476 -7.8944 -7.8944 -7.8944 -7.8944 -7.7960 -7.7960 -7.7960 -7.7960 -6.9283 -6.9283 -6.9283 -6.9283 0.2841 0.2841 0.2841 0.2841 1.2558 1.2558 1.2558 1.2558 1.4383 1.4383 1.4383 1.4383 2.3275 2.3275 2.3275 2.3275 2.9923 2.9923 2.9923 2.9923 3.2093 3.2093 3.2093 3.2093 4.2441 4.2441 4.2441 4.2441 4.5828 4.5828 4.5828 4.5828 8.4209 8.4209 8.4209 8.4209 9.6472 9.6472 9.6472 9.6472 10.3127 10.3127 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1155-0.0000 ( 5436 PWs) bands (ev): -24.3998 -24.3998 -24.3884 -24.3884 -8.1448 -8.1448 -8.1263 -8.1263 -7.9105 -7.9105 -7.8975 -7.8975 -7.8295 -7.8295 -7.8032 -7.8032 -7.1850 -7.1850 -6.5958 -6.5958 -0.2612 -0.2612 0.3045 0.3045 0.9399 0.9399 1.4097 1.4097 1.5914 1.5914 2.3453 2.3453 2.4011 2.4011 2.7618 2.7618 2.8846 2.8846 2.9765 2.9765 3.1470 3.1470 3.3353 3.3353 3.4417 3.4417 3.7579 3.7579 4.5743 4.5743 5.4790 5.4790 8.1394 8.1394 8.7322 8.7322 9.1147 9.1147 9.2023 9.2023 9.3461 9.3461 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1155 0.1946 ( 5452 PWs) bands (ev): -24.3982 -24.3982 -24.3901 -24.3901 -8.1668 -8.1668 -8.1241 -8.1241 -7.9172 -7.9172 -7.8877 -7.8877 -7.8271 -7.8271 -7.7991 -7.7991 -7.0990 -7.0990 -6.6786 -6.6786 -0.1035 -0.1035 0.4150 0.4150 0.9824 0.9824 1.3369 1.3369 1.5393 1.5393 1.9245 1.9245 2.3586 2.3586 2.4419 2.4419 2.8031 2.8031 3.0827 3.0827 3.1857 3.1857 3.3423 3.3423 3.7862 3.7862 4.0945 4.0945 4.4789 4.4789 5.2730 5.2730 8.2711 8.2711 8.5878 8.5878 8.9157 8.9157 9.5036 9.5036 9.8634 9.8634 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1155-0.3892 ( 5472 PWs) bands (ev): -24.3942 -24.3942 -24.3942 -24.3942 -8.1628 -8.1628 -8.1487 -8.1487 -7.9143 -7.9143 -7.8950 -7.8950 -7.8070 -7.8070 -7.8055 -7.8055 -6.8904 -6.8904 -6.8833 -6.8833 0.2823 0.2823 0.2899 0.2899 1.2472 1.2472 1.2480 1.2480 1.4130 1.4130 1.4170 1.4170 2.2967 2.2967 2.3363 2.3363 2.9093 2.9093 2.9567 2.9567 3.2138 3.2138 3.2143 3.2143 4.2584 4.2584 4.2596 4.2596 4.7210 4.7210 4.7555 4.7555 8.2655 8.2655 8.2846 8.2846 9.5287 9.5287 9.7760 9.7760 10.2906 10.2909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.3007 ev ! total energy = -329.69545612 Ry Harris-Foulkes estimate = -329.69545612 Ry estimated scf accuracy < 8.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -80.03455017 Ry hartree contribution = 69.05060719 Ry xc contribution = -99.06857724 Ry ewald contribution = -219.64293589 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file KAuSe.save init_run : 2.61s CPU 2.79s WALL ( 1 calls) electrons : 62.67s CPU 64.89s WALL ( 1 calls) Called by init_run: wfcinit : 2.08s CPU 2.14s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 52.41s CPU 53.16s WALL ( 9 calls) sum_band : 8.90s CPU 9.68s WALL ( 9 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.08s CPU 0.08s WALL ( 9 calls) newd : 1.28s CPU 2.03s WALL ( 9 calls) mix_rho : 0.05s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.18s WALL ( 741 calls) cegterg : 50.07s CPU 50.68s WALL ( 351 calls) Called by sum_band: sum_band:bec : 1.62s CPU 1.59s WALL ( 351 calls) addusdens : 0.91s CPU 1.60s WALL ( 9 calls) Called by *egterg: h_psi : 33.78s CPU 34.29s WALL ( 1532 calls) s_psi : 1.98s CPU 2.11s WALL ( 1532 calls) g_psi : 0.09s CPU 0.08s WALL ( 1142 calls) cdiaghg : 10.62s CPU 10.62s WALL ( 1454 calls) cegterg:over : 1.98s CPU 1.89s WALL ( 1142 calls) cegterg:upda : 1.43s CPU 1.48s WALL ( 1142 calls) cegterg:last : 0.60s CPU 0.64s WALL ( 388 calls) cdiaghg:chol : 0.74s CPU 0.63s WALL ( 1454 calls) cdiaghg:inve : 0.28s CPU 0.40s WALL ( 1454 calls) cdiaghg:para : 0.60s CPU 0.66s WALL ( 2908 calls) Called by h_psi: h_psi:vloc : 28.91s CPU 29.44s WALL ( 1532 calls) h_psi:vnl : 4.74s CPU 4.72s WALL ( 1532 calls) add_vuspsi : 2.38s CPU 2.45s WALL ( 1532 calls) General routines calbec : 3.08s CPU 2.98s WALL ( 1883 calls) fft : 0.18s CPU 0.20s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 30.25s CPU 30.73s WALL ( 307784 calls) interpolate : 0.06s CPU 0.06s WALL ( 72 calls) Parallel routines fft_scatter : 9.73s CPU 10.05s WALL ( 308129 calls) PWSCF : 1m 9.78s CPU 1m13.85s WALL This run was terminated on: 13:33: 8 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=