Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:34:34 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 94 37 10 5264 1301 199 Max 95 38 12 5269 1325 203 Sum 3409 1343 391 189567 47259 7243 bravais-lattice index = 14 lattice parameter (alat) = 10.1509 a.u. unit-cell volume = 1285.8524 (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)= 10.150914 celldm(2)= 1.000000 celldm(3)= 1.255484 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.202973 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.202973 0.979184 0.000000 ) a(3) = ( 0.000000 0.000000 1.255484 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.207288 -0.000000 ) b(2) = ( 0.000000 1.021258 -0.000000 ) b(3) = ( 0.000000 0.000000 0.796505 ) 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 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 1219 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) Rb 9.00 85.46780 Rb( 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 ) ( 0.6277421 ) 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 ) ( 0.6277421 ) 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 0.1991264), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.3982527), wk = 0.0100000 k( 4) = ( 0.0000000 0.2042516 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2042516 0.1991264), wk = 0.0400000 k( 6) = ( 0.0000000 0.2042516 -0.3982527), wk = 0.0200000 k( 7) = ( 0.0000000 0.4085033 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4085033 0.1991264), wk = 0.0400000 k( 9) = ( 0.0000000 0.4085033 -0.3982527), wk = 0.0200000 k( 10) = ( 0.2000000 0.0414576 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 0.0414576 0.1991264), wk = 0.0400000 k( 12) = ( 0.2000000 0.0414576 -0.3982527), wk = 0.0200000 k( 13) = ( 0.2000000 0.2457092 -0.0000000), wk = 0.0200000 k( 14) = ( 0.2000000 0.2457092 0.1991264), wk = 0.0400000 k( 15) = ( 0.2000000 0.2457092 -0.3982527), wk = 0.0200000 k( 16) = ( 0.2000000 0.4499609 -0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.4499609 0.1991264), wk = 0.0400000 k( 18) = ( 0.2000000 0.4499609 -0.3982527), wk = 0.0200000 k( 19) = ( 0.2000000 -0.3670457 0.0000000), wk = 0.0200000 k( 20) = ( 0.2000000 -0.3670457 0.1991264), wk = 0.0400000 k( 21) = ( 0.2000000 -0.3670457 -0.3982527), wk = 0.0200000 k( 22) = ( 0.2000000 -0.1627940 -0.0000000), wk = 0.0200000 k( 23) = ( 0.2000000 -0.1627940 0.1991264), wk = 0.0400000 k( 24) = ( 0.2000000 -0.1627940 -0.3982527), wk = 0.0200000 k( 25) = ( 0.4000000 0.0829152 -0.0000000), wk = 0.0200000 k( 26) = ( 0.4000000 0.0829152 0.1991264), wk = 0.0400000 k( 27) = ( 0.4000000 0.0829152 -0.3982527), wk = 0.0200000 k( 28) = ( 0.4000000 0.2871668 -0.0000000), wk = 0.0200000 k( 29) = ( 0.4000000 0.2871668 0.1991264), wk = 0.0400000 k( 30) = ( 0.4000000 0.2871668 -0.3982527), wk = 0.0200000 k( 31) = ( 0.4000000 0.4914185 -0.0000000), wk = 0.0200000 k( 32) = ( 0.4000000 0.4914185 0.1991264), wk = 0.0400000 k( 33) = ( 0.4000000 0.4914185 -0.3982527), wk = 0.0200000 k( 34) = ( 0.4000000 -0.3255881 0.0000000), wk = 0.0200000 k( 35) = ( 0.4000000 -0.3255881 0.1991264), wk = 0.0400000 k( 36) = ( 0.4000000 -0.3255881 -0.3982527), wk = 0.0200000 k( 37) = ( 0.4000000 -0.1213365 -0.0000000), wk = 0.0200000 k( 38) = ( 0.4000000 -0.1213365 0.1991264), wk = 0.0400000 k( 39) = ( 0.4000000 -0.1213365 -0.3982527), 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: 189567 G-vectors FFT dimensions: ( 72, 72, 90) Smooth grid: 47259 G-vectors FFT dimensions: ( 45, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 344, 62) NL pseudopotentials 0.43 Mb ( 172, 164) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.04 Mb ( 5267) G-vector shells 0.02 Mb ( 2620) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.30 Mb ( 344, 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 51.95394, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 53.6 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.08E-04, avg # of iterations = 3.0 total cpu time spent up to now is 19.2 secs total energy = -330.37439477 Ry Harris-Foulkes estimate = -330.60424191 Ry estimated scf accuracy < 0.30908060 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-04, avg # of iterations = 3.3 total cpu time spent up to now is 27.6 secs total energy = -330.43639874 Ry Harris-Foulkes estimate = -330.64215613 Ry estimated scf accuracy < 0.40509863 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-04, avg # of iterations = 2.0 total cpu time spent up to now is 34.0 secs total energy = -330.52007087 Ry Harris-Foulkes estimate = -330.52102556 Ry estimated scf accuracy < 0.00288182 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 5.54E-06, avg # of iterations = 5.3 total cpu time spent up to now is 44.7 secs total energy = -330.52344343 Ry Harris-Foulkes estimate = -330.52377322 Ry estimated scf accuracy < 0.00086639 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-06, avg # of iterations = 2.8 total cpu time spent up to now is 51.2 secs total energy = -330.52351445 Ry Harris-Foulkes estimate = -330.52353869 Ry estimated scf accuracy < 0.00006562 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-07, avg # of iterations = 3.0 total cpu time spent up to now is 59.0 secs total energy = -330.52353753 Ry Harris-Foulkes estimate = -330.52353724 Ry estimated scf accuracy < 0.00000134 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-09, avg # of iterations = 2.1 total cpu time spent up to now is 65.5 secs total energy = -330.52353781 Ry Harris-Foulkes estimate = -330.52353779 Ry estimated scf accuracy < 0.00000007 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-10, avg # of iterations = 3.0 total cpu time spent up to now is 73.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5907 PWs) bands (ev): -21.0475 -21.0475 -21.0182 -21.0182 -7.3353 -7.3353 -6.5916 -6.5916 -5.8621 -5.8621 -5.6981 -5.6981 -5.0773 -5.0773 -4.8918 -4.8918 -4.8363 -4.8363 -4.8226 -4.8226 -0.2671 -0.2671 0.3775 0.3775 1.0068 1.0068 1.4062 1.4062 1.6131 1.6131 2.3742 2.3742 2.5718 2.5718 2.7689 2.7689 3.1133 3.1133 3.3189 3.3189 3.3722 3.3722 3.4982 3.4982 3.5167 3.5167 4.3813 4.3813 4.3993 4.3993 5.4488 5.4488 7.4547 7.4547 7.7185 7.7185 7.9749 7.9749 9.9009 9.9009 10.0224 10.0224 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 0.1991 ( 5922 PWs) bands (ev): -21.0432 -21.0432 -21.0225 -21.0225 -7.2485 -7.2485 -6.7401 -6.7401 -5.8174 -5.8174 -5.7159 -5.7159 -5.0252 -5.0252 -4.9049 -4.9049 -4.8483 -4.8483 -4.8224 -4.8224 -0.0628 -0.0628 0.5187 0.5187 1.0465 1.0465 1.3940 1.3940 1.5736 1.5736 2.1028 2.1028 2.4279 2.4279 2.5319 2.5319 2.7819 2.7819 3.1492 3.1492 3.3024 3.3024 3.5113 3.5113 4.0699 4.0699 4.2994 4.2994 4.6651 4.6651 5.3627 5.3627 7.9374 7.9374 8.1241 8.1241 8.2526 8.2526 9.3146 9.3146 9.5281 9.5281 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 0.0000-0.3983 ( 5930 PWs) bands (ev): -21.0328 -21.0328 -21.0328 -21.0328 -7.0195 -7.0195 -7.0195 -7.0195 -5.7593 -5.7593 -5.7593 -5.7593 -4.9447 -4.9447 -4.9447 -4.9447 -4.8415 -4.8415 -4.8415 -4.8415 0.4128 0.4128 0.4128 0.4128 1.3262 1.3262 1.3262 1.3262 1.4880 1.4880 1.4880 1.4880 2.3771 2.3771 2.3771 2.3771 2.9622 2.9622 2.9622 2.9622 3.2305 3.2305 3.2305 3.2305 4.3751 4.3751 4.3751 4.3751 5.0928 5.0928 5.0928 5.0928 8.4576 8.4576 8.4576 8.4576 8.6220 8.6220 8.6220 8.6220 10.0952 10.0952 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 0.2043-0.0000 ( 5916 PWs) bands (ev): -21.0467 -21.0467 -21.0184 -21.0184 -7.3550 -7.3550 -6.6282 -6.6282 -5.8385 -5.8385 -5.6922 -5.6922 -5.0650 -5.0650 -4.8617 -4.8617 -4.8258 -4.8258 -4.8156 -4.8156 -0.2598 -0.2598 0.3866 0.3866 0.9890 0.9890 1.4185 1.4185 1.6231 1.6231 2.3783 2.3783 2.5304 2.5304 2.7742 2.7742 3.0478 3.0478 3.2062 3.2062 3.3431 3.3431 3.4618 3.4618 3.5536 3.5536 4.1483 4.1483 4.4314 4.4314 5.4258 5.4258 7.5701 7.5701 7.9350 7.9350 8.7271 8.7271 9.3480 9.3480 10.1022 10.1022 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 0.2043 0.1991 ( 5913 PWs) bands (ev): -21.0426 -21.0426 -21.0225 -21.0225 -7.2702 -7.2702 -6.7701 -6.7701 -5.8019 -5.8019 -5.7050 -5.7050 -5.0206 -5.0206 -4.8851 -4.8851 -4.8308 -4.8308 -4.8025 -4.8025 -0.0703 -0.0703 0.5183 0.5183 1.0343 1.0343 1.3838 1.3838 1.5787 1.5787 2.0553 2.0553 2.4170 2.4170 2.5105 2.5105 2.8018 2.8018 3.1433 3.1433 3.3121 3.3121 3.4613 3.4613 3.9982 3.9982 4.3234 4.3234 4.5074 4.5074 5.3237 5.3237 7.9845 7.9845 8.2677 8.2677 8.8285 8.8285 9.1614 9.1614 9.5286 9.5286 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 0.2043-0.3983 ( 5940 PWs) bands (ev): -21.0325 -21.0325 -21.0325 -21.0325 -7.0468 -7.0468 -7.0426 -7.0426 -5.7537 -5.7537 -5.7370 -5.7370 -4.9521 -4.9521 -4.9273 -4.9273 -4.8228 -4.8228 -4.8088 -4.8088 0.3868 0.3868 0.3942 0.3942 1.3181 1.3181 1.3228 1.3228 1.4282 1.4282 1.5031 1.5031 2.3599 2.3599 2.3799 2.3799 2.9007 2.9007 3.0287 3.0287 3.2373 3.2373 3.2595 3.2595 4.3364 4.3364 4.3653 4.3653 4.9497 4.9497 5.0244 5.0244 8.3471 8.3471 8.3913 8.3913 8.9412 8.9412 9.0103 9.0103 10.1149 10.1150 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 0.4085-0.0000 ( 5908 PWs) bands (ev): -21.0454 -21.0454 -21.0187 -21.0187 -7.3861 -7.3861 -6.6814 -6.6814 -5.8036 -5.8036 -5.6859 -5.6859 -5.0480 -5.0480 -4.8584 -4.8584 -4.7913 -4.7913 -4.7723 -4.7723 -0.2489 -0.2489 0.3884 0.3884 0.9545 0.9545 1.4535 1.4535 1.6499 1.6499 2.3906 2.3906 2.5201 2.5201 2.8058 2.8058 2.9528 2.9528 3.1317 3.1317 3.2718 3.2718 3.3362 3.3362 3.4739 3.4739 3.7960 3.7960 4.4501 4.4501 5.4752 5.4752 8.0972 8.0972 8.5487 8.5487 9.2324 9.2324 9.3703 9.3703 9.6268 9.6268 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 0.4085 0.1991 ( 5916 PWs) bands (ev): -21.0415 -21.0415 -21.0226 -21.0226 -7.3042 -7.3042 -6.8151 -6.8151 -5.7786 -5.7786 -5.6912 -5.6912 -5.0130 -5.0130 -4.8788 -4.8788 -4.7891 -4.7891 -4.7562 -4.7562 -0.0809 -0.0809 0.5059 0.5059 1.0078 1.0078 1.3720 1.3720 1.5898 1.5898 1.9997 1.9997 2.4323 2.4323 2.4850 2.4850 2.8427 2.8427 3.1302 3.1302 3.2533 3.2533 3.3847 3.3847 3.8952 3.8952 4.1698 4.1698 4.4501 4.4501 5.2936 5.2936 8.1600 8.1600 8.5827 8.5827 8.9835 8.9835 9.5298 9.5298 9.8820 9.8820 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 0.4085-0.3983 ( 5920 PWs) bands (ev): -21.0320 -21.0320 -21.0320 -21.0320 -7.0847 -7.0847 -7.0823 -7.0823 -5.7307 -5.7307 -5.7209 -5.7209 -4.9417 -4.9417 -4.9302 -4.9302 -4.7707 -4.7707 -4.7656 -4.7656 0.3523 0.3523 0.3566 0.3566 1.3043 1.3043 1.3045 1.3045 1.4124 1.4124 1.4546 1.4546 2.3557 2.3557 2.3619 2.3619 2.9362 2.9362 2.9996 2.9996 3.2574 3.2574 3.2763 3.2763 4.3473 4.3473 4.3504 4.3504 4.7840 4.7840 4.8387 4.8387 8.1637 8.1637 8.1835 8.1835 9.6822 9.6823 9.8416 9.8416 10.1343 10.1343 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 0.0415-0.0000 ( 5916 PWs) bands (ev): -21.0467 -21.0467 -21.0184 -21.0184 -7.3550 -7.3550 -6.6282 -6.6282 -5.8385 -5.8385 -5.6922 -5.6922 -5.0650 -5.0650 -4.8617 -4.8617 -4.8258 -4.8258 -4.8156 -4.8156 -0.2598 -0.2598 0.3866 0.3866 0.9890 0.9890 1.4185 1.4185 1.6231 1.6231 2.3783 2.3783 2.5304 2.5304 2.7742 2.7742 3.0478 3.0478 3.2062 3.2062 3.3431 3.3431 3.4618 3.4618 3.5536 3.5536 4.1483 4.1483 4.4314 4.4314 5.4258 5.4258 7.5701 7.5701 7.9350 7.9350 8.7271 8.7271 9.3480 9.3480 10.1022 10.1022 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 0.0415 0.1991 ( 5913 PWs) bands (ev): -21.0426 -21.0426 -21.0225 -21.0225 -7.2702 -7.2702 -6.7701 -6.7701 -5.8019 -5.8019 -5.7050 -5.7050 -5.0206 -5.0206 -4.8851 -4.8851 -4.8308 -4.8308 -4.8025 -4.8025 -0.0703 -0.0703 0.5183 0.5183 1.0343 1.0343 1.3838 1.3838 1.5787 1.5787 2.0553 2.0553 2.4170 2.4170 2.5105 2.5105 2.8018 2.8018 3.1433 3.1433 3.3121 3.3121 3.4613 3.4613 3.9982 3.9982 4.3234 4.3234 4.5074 4.5074 5.3237 5.3237 7.9845 7.9845 8.2677 8.2677 8.8285 8.8285 9.1614 9.1614 9.5286 9.5286 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 0.0415-0.3983 ( 5940 PWs) bands (ev): -21.0325 -21.0325 -21.0325 -21.0325 -7.0468 -7.0468 -7.0426 -7.0426 -5.7537 -5.7537 -5.7370 -5.7370 -4.9521 -4.9521 -4.9273 -4.9273 -4.8228 -4.8228 -4.8088 -4.8088 0.3868 0.3868 0.3942 0.3942 1.3181 1.3181 1.3228 1.3228 1.4282 1.4282 1.5031 1.5031 2.3599 2.3599 2.3799 2.3799 2.9007 2.9007 3.0287 3.0287 3.2373 3.2373 3.2595 3.2595 4.3364 4.3364 4.3653 4.3653 4.9497 4.9497 5.0244 5.0244 8.3471 8.3471 8.3913 8.3913 8.9412 8.9412 9.0103 9.0103 10.1148 10.1150 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 0.2457-0.0000 ( 5911 PWs) bands (ev): -21.0460 -21.0460 -21.0185 -21.0185 -7.3665 -7.3665 -6.7076 -6.7076 -5.8209 -5.8209 -5.6660 -5.6660 -5.0645 -5.0645 -4.8559 -4.8559 -4.7953 -4.7953 -4.7467 -4.7467 -0.2527 -0.2527 0.3795 0.3795 0.9498 0.9498 1.4096 1.4096 1.6315 1.6315 2.3908 2.3908 2.5529 2.5529 2.7735 2.7735 3.0545 3.0545 3.2110 3.2110 3.3309 3.3309 3.3939 3.3939 3.4817 3.4817 3.8968 3.8968 4.4490 4.4490 5.2912 5.2912 7.7701 7.7701 7.9525 7.9525 8.9147 8.9147 9.1506 9.1506 10.4704 10.4704 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 0.2457 0.1991 ( 5911 PWs) bands (ev): -21.0420 -21.0420 -21.0225 -21.0225 -7.2862 -7.2862 -6.8314 -6.8314 -5.7892 -5.7892 -5.6817 -5.6817 -5.0227 -5.0227 -4.8821 -4.8821 -4.7818 -4.7818 -4.7558 -4.7558 -0.0628 -0.0628 0.5130 0.5130 1.0093 1.0093 1.3593 1.3593 1.5796 1.5796 2.0414 2.0414 2.4290 2.4290 2.4850 2.4850 2.8003 2.8003 3.1400 3.1400 3.3344 3.3344 3.4613 3.4613 3.9167 3.9167 4.2361 4.2361 4.3555 4.3555 5.2402 5.2402 8.1271 8.1271 8.4611 8.4611 8.6906 8.6906 9.0620 9.0620 9.7671 9.7671 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 0.2457-0.3983 ( 5922 PWs) bands (ev): -21.0322 -21.0322 -21.0322 -21.0322 -7.0831 -7.0831 -7.0716 -7.0716 -5.7566 -5.7566 -5.7059 -5.7059 -4.9617 -4.9617 -4.9237 -4.9237 -4.7685 -4.7685 -4.7668 -4.7668 0.3799 0.3799 0.3986 0.3986 1.3198 1.3198 1.3199 1.3199 1.3822 1.3822 1.4810 1.4810 2.3232 2.3232 2.3835 2.3835 2.8777 2.8777 3.0851 3.0851 3.2449 3.2449 3.2909 3.2909 4.2449 4.2449 4.2744 4.2744 4.8041 4.8041 4.9542 4.9542 8.5732 8.5732 8.6454 8.6455 8.8087 8.8087 8.9425 8.9425 9.8139 9.8140 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 0.4500-0.0000 ( 5901 PWs) bands (ev): -21.0448 -21.0448 -21.0188 -21.0188 -7.3584 -7.3584 -6.7159 -6.7159 -5.8154 -5.8154 -5.6743 -5.6743 -5.0570 -5.0570 -4.8675 -4.8675 -4.8134 -4.8134 -4.7445 -4.7445 -0.2376 -0.2376 0.3845 0.3845 0.9659 0.9659 1.4496 1.4496 1.6472 1.6472 2.4243 2.4243 2.5523 2.5523 2.8017 2.8017 3.0126 3.0126 3.1851 3.1851 3.2474 3.2474 3.2891 3.2891 3.4552 3.4552 3.6758 3.6758 4.4870 4.4870 5.4186 5.4186 8.1520 8.1520 8.4254 8.4254 8.7046 8.7046 9.5981 9.5981 9.8217 9.8217 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 0.4500 0.1991 ( 5905 PWs) bands (ev): -21.0410 -21.0410 -21.0226 -21.0226 -7.2804 -7.2804 -6.8348 -6.8348 -5.7905 -5.7905 -5.6849 -5.6849 -5.0211 -5.0211 -4.8913 -4.8913 -4.7970 -4.7970 -4.7503 -4.7503 -0.0651 -0.0651 0.5083 0.5083 1.0186 1.0186 1.3721 1.3721 1.5910 1.5910 2.0163 2.0163 2.4513 2.4513 2.4903 2.4903 2.8557 2.8557 3.1625 3.1625 3.2916 3.2916 3.3857 3.3857 3.8091 3.8091 4.0929 4.0929 4.4273 4.4273 5.2621 5.2621 8.2344 8.2344 8.6547 8.6547 8.8558 8.8558 9.2115 9.2115 10.0326 10.0326 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 0.4500-0.3983 ( 5908 PWs) bands (ev): -21.0318 -21.0318 -21.0318 -21.0318 -7.0820 -7.0820 -7.0697 -7.0697 -5.7613 -5.7613 -5.7044 -5.7044 -4.9645 -4.9645 -4.9303 -4.9303 -4.7782 -4.7782 -4.7644 -4.7644 0.3566 0.3566 0.3733 0.3733 1.3129 1.3129 1.3172 1.3172 1.4158 1.4158 1.4670 1.4670 2.3311 2.3311 2.3977 2.3977 2.9516 2.9516 3.0755 3.0755 3.2565 3.2565 3.2936 3.2936 4.2287 4.2287 4.2512 4.2512 4.7160 4.7160 4.8525 4.8525 8.3491 8.3491 8.3666 8.3666 9.3315 9.3316 9.5868 9.5868 10.0729 10.0730 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 = 0.2000-0.3670 0.0000 ( 5914 PWs) bands (ev): -21.0448 -21.0448 -21.0189 -21.0189 -7.3420 -7.3420 -6.6422 -6.6422 -5.8278 -5.8278 -5.7075 -5.7075 -5.0509 -5.0509 -4.8720 -4.8720 -4.8606 -4.8606 -4.8161 -4.8161 -0.2353 -0.2353 0.3931 0.3931 1.0189 1.0189 1.4825 1.4825 1.6451 1.6451 2.4166 2.4166 2.5081 2.5081 2.8271 2.8271 3.0023 3.0023 3.0678 3.0678 3.2488 3.2488 3.3630 3.3630 3.4845 3.4845 3.8225 3.8225 4.5151 4.5151 5.5572 5.5572 8.2829 8.2829 8.7533 8.7533 9.0851 9.0851 9.1383 9.1383 9.3287 9.3287 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 = 0.2000-0.3670 0.1991 ( 5902 PWs) bands (ev): -21.0410 -21.0410 -21.0227 -21.0227 -7.2609 -7.2609 -6.7755 -6.7755 -5.8033 -5.8033 -5.7111 -5.7111 -5.0191 -5.0191 -4.8976 -4.8976 -4.8462 -4.8462 -4.8042 -4.8042 -0.0730 -0.0730 0.5085 0.5085 1.0507 1.0507 1.4032 1.4032 1.5960 1.5960 2.0158 2.0158 2.4518 2.4518 2.5018 2.5018 2.8924 2.8924 3.1500 3.1500 3.2500 3.2500 3.3875 3.3875 3.8548 3.8548 4.1705 4.1705 4.5107 4.5107 5.3323 5.3323 8.2742 8.2742 8.7087 8.7087 8.9622 8.9622 9.3752 9.3752 9.7489 9.7489 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 = 0.2000-0.3670-0.3983 ( 5902 PWs) bands (ev): -21.0318 -21.0318 -21.0318 -21.0318 -7.0451 -7.0451 -7.0395 -7.0395 -5.7609 -5.7609 -5.7343 -5.7343 -4.9552 -4.9552 -4.9419 -4.9419 -4.8263 -4.8263 -4.8154 -4.8154 0.3487 0.3487 0.3543 0.3543 1.3120 1.3120 1.3141 1.3141 1.4765 1.4765 1.4867 1.4867 2.3664 2.3664 2.4026 2.4026 3.0030 3.0030 3.0212 3.0212 3.2679 3.2679 3.2695 3.2695 4.3272 4.3272 4.3433 4.3433 4.7898 4.7898 4.8210 4.8210 8.3560 8.3560 8.3864 8.3864 9.3796 9.3796 9.5733 9.5733 10.2026 10.2026 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 = 0.2000-0.1628-0.0000 ( 5920 PWs) bands (ev): -21.0460 -21.0460 -21.0186 -21.0186 -7.3390 -7.3390 -6.5826 -6.5826 -5.8488 -5.8488 -5.7181 -5.7181 -5.0592 -5.0592 -4.8954 -4.8954 -4.8543 -4.8543 -4.8429 -4.8429 -0.2490 -0.2490 0.3994 0.3994 1.0301 1.0301 1.4619 1.4619 1.6302 1.6302 2.3973 2.3973 2.4688 2.4688 2.8020 2.8020 3.0140 3.0140 3.0923 3.0923 3.3197 3.3197 3.4600 3.4600 3.5803 3.5803 4.1181 4.1181 4.4834 4.4834 5.5133 5.5133 7.8056 7.8056 8.7016 8.7016 8.9028 8.9028 9.1009 9.1009 9.4294 9.4294 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 = 0.2000-0.1628 0.1991 ( 5921 PWs) bands (ev): -21.0420 -21.0420 -21.0226 -21.0226 -7.2537 -7.2537 -6.7326 -6.7326 -5.8159 -5.8159 -5.7224 -5.7224 -5.0211 -5.0211 -4.9067 -4.9067 -4.8628 -4.8628 -4.8243 -4.8243 -0.0771 -0.0771 0.5188 0.5188 1.0587 1.0587 1.4143 1.4143 1.5875 1.5875 2.0294 2.0294 2.4233 2.4233 2.5199 2.5199 2.8499 2.8499 3.1568 3.1568 3.2836 3.2836 3.4161 3.4161 3.9526 3.9526 4.3723 4.3723 4.5051 4.5051 5.3498 5.3498 8.3097 8.3097 8.6825 8.6825 8.8276 8.8276 9.1127 9.1127 9.4018 9.4019 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 = 0.2000-0.1628-0.3983 ( 5934 PWs) bands (ev): -21.0323 -21.0323 -21.0323 -21.0323 -7.0218 -7.0218 -7.0218 -7.0218 -5.7571 -5.7571 -5.7571 -5.7571 -4.9472 -4.9472 -4.9472 -4.9472 -4.8440 -4.8440 -4.8440 -4.8440 0.3666 0.3666 0.3666 0.3666 1.3162 1.3162 1.3162 1.3162 1.4976 1.4976 1.4976 1.4976 2.3919 2.3919 2.3919 2.3919 2.9887 2.9887 2.9887 2.9887 3.2511 3.2511 3.2511 3.2511 4.3614 4.3614 4.3614 4.3614 4.9445 4.9445 4.9445 4.9445 8.7659 8.7659 8.7659 8.7659 8.8768 8.8768 8.8768 8.8768 10.0655 10.0655 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 0.0829-0.0000 ( 5908 PWs) bands (ev): -21.0454 -21.0454 -21.0187 -21.0187 -7.3861 -7.3861 -6.6814 -6.6814 -5.8036 -5.8036 -5.6859 -5.6859 -5.0480 -5.0480 -4.8584 -4.8584 -4.7913 -4.7913 -4.7723 -4.7723 -0.2489 -0.2489 0.3884 0.3884 0.9545 0.9545 1.4535 1.4535 1.6499 1.6499 2.3906 2.3906 2.5201 2.5201 2.8058 2.8058 2.9528 2.9528 3.1317 3.1317 3.2718 3.2718 3.3362 3.3362 3.4739 3.4739 3.7960 3.7960 4.4501 4.4501 5.4752 5.4752 8.0972 8.0972 8.5487 8.5487 9.2324 9.2324 9.3703 9.3703 9.6268 9.6268 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 0.0829 0.1991 ( 5916 PWs) bands (ev): -21.0415 -21.0415 -21.0226 -21.0226 -7.3042 -7.3042 -6.8151 -6.8151 -5.7786 -5.7786 -5.6912 -5.6912 -5.0130 -5.0130 -4.8788 -4.8788 -4.7891 -4.7891 -4.7562 -4.7562 -0.0809 -0.0809 0.5059 0.5059 1.0078 1.0078 1.3720 1.3720 1.5898 1.5898 1.9997 1.9997 2.4323 2.4323 2.4850 2.4850 2.8427 2.8427 3.1302 3.1302 3.2533 3.2533 3.3847 3.3847 3.8952 3.8952 4.1698 4.1698 4.4501 4.4501 5.2936 5.2936 8.1600 8.1600 8.5827 8.5827 8.9835 8.9835 9.5298 9.5298 9.8820 9.8820 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 0.0829-0.3983 ( 5920 PWs) bands (ev): -21.0320 -21.0320 -21.0320 -21.0320 -7.0847 -7.0847 -7.0823 -7.0823 -5.7307 -5.7307 -5.7209 -5.7209 -4.9417 -4.9417 -4.9302 -4.9302 -4.7707 -4.7707 -4.7656 -4.7656 0.3523 0.3523 0.3566 0.3566 1.3043 1.3043 1.3045 1.3045 1.4124 1.4124 1.4546 1.4546 2.3557 2.3557 2.3619 2.3619 2.9362 2.9362 2.9996 2.9996 3.2574 3.2574 3.2763 3.2763 4.3473 4.3473 4.3504 4.3504 4.7840 4.7840 4.8387 4.8387 8.1637 8.1637 8.1835 8.1835 9.6822 9.6822 9.8416 9.8416 10.1342 10.1343 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 0.2872-0.0000 ( 5901 PWs) bands (ev): -21.0448 -21.0448 -21.0188 -21.0188 -7.3584 -7.3584 -6.7159 -6.7159 -5.8154 -5.8154 -5.6743 -5.6743 -5.0570 -5.0570 -4.8675 -4.8675 -4.8134 -4.8134 -4.7445 -4.7445 -0.2376 -0.2376 0.3845 0.3845 0.9659 0.9659 1.4496 1.4496 1.6472 1.6472 2.4243 2.4243 2.5523 2.5523 2.8017 2.8017 3.0126 3.0126 3.1851 3.1851 3.2474 3.2474 3.2891 3.2891 3.4552 3.4552 3.6758 3.6758 4.4870 4.4870 5.4186 5.4186 8.1520 8.1520 8.4254 8.4254 8.7046 8.7046 9.5981 9.5981 9.8217 9.8217 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 0.2872 0.1991 ( 5905 PWs) bands (ev): -21.0410 -21.0410 -21.0226 -21.0226 -7.2804 -7.2804 -6.8348 -6.8348 -5.7905 -5.7905 -5.6849 -5.6849 -5.0211 -5.0211 -4.8913 -4.8913 -4.7970 -4.7970 -4.7503 -4.7503 -0.0651 -0.0651 0.5083 0.5083 1.0186 1.0186 1.3721 1.3721 1.5910 1.5910 2.0163 2.0163 2.4513 2.4513 2.4903 2.4903 2.8557 2.8557 3.1625 3.1625 3.2916 3.2916 3.3857 3.3857 3.8091 3.8091 4.0929 4.0929 4.4273 4.4273 5.2621 5.2621 8.2344 8.2344 8.6547 8.6547 8.8558 8.8558 9.2115 9.2115 10.0326 10.0326 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 0.2872-0.3983 ( 5908 PWs) bands (ev): -21.0318 -21.0318 -21.0318 -21.0318 -7.0820 -7.0820 -7.0697 -7.0697 -5.7613 -5.7613 -5.7044 -5.7044 -4.9645 -4.9645 -4.9303 -4.9303 -4.7782 -4.7782 -4.7644 -4.7644 0.3566 0.3566 0.3733 0.3733 1.3129 1.3129 1.3172 1.3172 1.4158 1.4158 1.4670 1.4670 2.3311 2.3311 2.3977 2.3977 2.9516 2.9516 3.0755 3.0755 3.2565 3.2565 3.2936 3.2936 4.2287 4.2287 4.2512 4.2512 4.7160 4.7160 4.8525 4.8525 8.3491 8.3491 8.3666 8.3666 9.3316 9.3316 9.5868 9.5868 10.0730 10.0731 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 0.4914-0.0000 ( 5876 PWs) bands (ev): -21.0438 -21.0438 -21.0191 -21.0191 -7.2922 -7.2922 -6.7060 -6.7060 -5.8385 -5.8385 -5.6961 -5.6961 -5.0637 -5.0637 -4.8909 -4.8909 -4.8633 -4.8633 -4.7996 -4.7996 -0.2178 -0.2178 0.3854 0.3854 1.0344 1.0344 1.4729 1.4729 1.6504 1.6504 2.4724 2.4724 2.5748 2.5748 2.8415 2.8415 3.0678 3.0678 3.1306 3.1306 3.2533 3.2533 3.2873 3.2873 3.4631 3.4631 3.5620 3.5620 4.5630 4.5630 5.5894 5.5894 8.1202 8.1202 8.3461 8.3461 8.7110 8.7110 8.8898 8.8898 10.4895 10.4895 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 0.4914 0.1991 ( 5909 PWs) bands (ev): -21.0401 -21.0401 -21.0227 -21.0227 -7.2183 -7.2183 -6.8128 -6.8128 -5.8139 -5.8139 -5.7091 -5.7091 -5.0303 -5.0303 -4.9135 -4.9135 -4.8502 -4.8502 -4.8091 -4.8091 -0.0482 -0.0482 0.5114 0.5114 1.0643 1.0643 1.4015 1.4015 1.6009 1.6009 2.0445 2.0445 2.4825 2.4825 2.5135 2.5135 2.9326 2.9326 3.1963 3.1963 3.2939 3.2939 3.3860 3.3860 3.7229 3.7229 4.0298 4.0298 4.5114 4.5114 5.3162 5.3162 8.0317 8.0317 8.6915 8.6915 8.9687 8.9687 9.1853 9.1853 9.9379 9.9379 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 0.4914-0.3983 ( 5900 PWs) bands (ev): -21.0314 -21.0314 -21.0314 -21.0314 -7.0356 -7.0356 -7.0234 -7.0234 -5.7867 -5.7867 -5.7315 -5.7315 -4.9867 -4.9867 -4.9451 -4.9451 -4.8301 -4.8301 -4.8246 -4.8246 0.3614 0.3614 0.3741 0.3741 1.3259 1.3259 1.3322 1.3322 1.4794 1.4794 1.5025 1.5025 2.3617 2.3617 2.4236 2.4236 3.0556 3.0556 3.1228 3.1228 3.2631 3.2631 3.2903 3.2903 4.1920 4.1920 4.2480 4.2480 4.6760 4.6760 4.7951 4.7951 8.3372 8.3372 8.3508 8.3508 9.4248 9.4248 9.5825 9.5825 10.0734 10.0735 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 = 0.4000-0.3256 0.0000 ( 5902 PWs) bands (ev): -21.0438 -21.0438 -21.0192 -21.0192 -7.2821 -7.2821 -6.6577 -6.6577 -5.8456 -5.8456 -5.7208 -5.7208 -5.0594 -5.0594 -4.9032 -4.9032 -4.8781 -4.8781 -4.8475 -4.8475 -0.2162 -0.2162 0.3904 0.3904 1.0654 1.0654 1.4940 1.4940 1.6456 1.6456 2.4630 2.4630 2.5582 2.5582 2.8433 2.8433 3.0646 3.0646 3.1278 3.1278 3.1649 3.1649 3.3301 3.3301 3.4648 3.4648 3.6995 3.6995 4.5859 4.5859 5.6969 5.6969 8.1317 8.1317 8.3408 8.3408 8.7299 8.7299 9.1569 9.1569 10.1239 10.1239 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 = 0.4000-0.3256 0.1991 ( 5894 PWs) bands (ev): -21.0402 -21.0402 -21.0228 -21.0228 -7.2060 -7.2060 -6.7735 -6.7735 -5.8197 -5.8197 -5.7310 -5.7310 -5.0289 -5.0289 -4.9183 -4.9183 -4.8827 -4.8827 -4.8380 -4.8380 -0.0528 -0.0528 0.5112 0.5112 1.0807 1.0807 1.4216 1.4216 1.6022 1.6022 2.0446 2.0446 2.4927 2.4927 2.5090 2.5090 2.9502 2.9502 3.1830 3.1830 3.2745 3.2745 3.3841 3.3841 3.7659 3.7659 4.0755 4.0755 4.5800 4.5800 5.3566 5.3566 8.0011 8.0011 8.6553 8.6553 9.0950 9.0950 9.2944 9.2944 10.0170 10.0170 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 = 0.4000-0.3256-0.3983 ( 5882 PWs) bands (ev): -21.0315 -21.0315 -21.0315 -21.0315 -7.0074 -7.0074 -7.0074 -7.0074 -5.7698 -5.7698 -5.7698 -5.7698 -4.9697 -4.9697 -4.9697 -4.9697 -4.8543 -4.8543 -4.8543 -4.8543 0.3599 0.3599 0.3599 0.3599 1.3263 1.3263 1.3263 1.3263 1.5146 1.5146 1.5146 1.5146 2.4039 2.4039 2.4039 2.4039 3.0817 3.0817 3.0817 3.0817 3.2734 3.2734 3.2734 3.2734 4.3166 4.3166 4.3166 4.3166 4.7253 4.7253 4.7253 4.7253 8.3324 8.3324 8.3324 8.3324 9.4665 9.4665 9.4665 9.4665 10.2738 10.2738 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 = 0.4000-0.1213-0.0000 ( 5914 PWs) bands (ev): -21.0448 -21.0448 -21.0189 -21.0189 -7.3420 -7.3420 -6.6422 -6.6422 -5.8278 -5.8278 -5.7075 -5.7075 -5.0509 -5.0509 -4.8720 -4.8720 -4.8606 -4.8606 -4.8161 -4.8161 -0.2353 -0.2353 0.3931 0.3931 1.0189 1.0189 1.4825 1.4825 1.6451 1.6451 2.4166 2.4166 2.5081 2.5081 2.8271 2.8271 3.0023 3.0023 3.0678 3.0678 3.2488 3.2488 3.3630 3.3630 3.4845 3.4845 3.8225 3.8225 4.5151 4.5151 5.5572 5.5572 8.2829 8.2829 8.7533 8.7533 9.0851 9.0851 9.1383 9.1383 9.3287 9.3287 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 = 0.4000-0.1213 0.1991 ( 5902 PWs) bands (ev): -21.0410 -21.0410 -21.0227 -21.0227 -7.2609 -7.2609 -6.7755 -6.7755 -5.8033 -5.8033 -5.7111 -5.7111 -5.0191 -5.0191 -4.8976 -4.8976 -4.8462 -4.8462 -4.8042 -4.8042 -0.0730 -0.0730 0.5085 0.5085 1.0507 1.0507 1.4032 1.4032 1.5960 1.5960 2.0158 2.0158 2.4518 2.4518 2.5018 2.5018 2.8924 2.8924 3.1500 3.1500 3.2500 3.2500 3.3875 3.3875 3.8548 3.8548 4.1705 4.1705 4.5107 4.5107 5.3323 5.3323 8.2742 8.2742 8.7087 8.7087 8.9622 8.9622 9.3752 9.3752 9.7489 9.7489 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 = 0.4000-0.1213-0.3983 ( 5902 PWs) bands (ev): -21.0318 -21.0318 -21.0318 -21.0318 -7.0451 -7.0451 -7.0395 -7.0395 -5.7609 -5.7609 -5.7343 -5.7343 -4.9552 -4.9552 -4.9419 -4.9419 -4.8263 -4.8263 -4.8154 -4.8154 0.3487 0.3487 0.3543 0.3543 1.3120 1.3120 1.3141 1.3141 1.4765 1.4765 1.4867 1.4867 2.3664 2.3664 2.4026 2.4026 3.0030 3.0030 3.0212 3.0212 3.2679 3.2679 3.2695 3.2695 4.3272 4.3272 4.3433 4.3433 4.7898 4.7898 4.8210 4.8210 8.3560 8.3560 8.3864 8.3864 9.3796 9.3796 9.5733 9.5733 10.2026 10.2026 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 6.5678 ev ! total energy = -330.52353783 Ry Harris-Foulkes estimate = -330.52353783 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -66.50433425 Ry hartree contribution = 63.08766397 Ry xc contribution = -115.25562615 Ry ewald contribution = -211.85124140 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file RbAuSe.save init_run : 2.75s CPU 2.95s WALL ( 1 calls) electrons : 65.32s CPU 67.71s WALL ( 1 calls) Called by init_run: wfcinit : 2.18s CPU 2.24s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 54.12s CPU 54.88s WALL ( 9 calls) sum_band : 9.82s CPU 10.64s WALL ( 9 calls) v_of_rho : 0.08s CPU 0.10s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.08s CPU 0.09s WALL ( 9 calls) newd : 1.29s CPU 2.18s WALL ( 9 calls) mix_rho : 0.06s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.20s WALL ( 741 calls) cegterg : 51.44s CPU 52.11s WALL ( 351 calls) Called by sum_band: sum_band:bec : 1.62s CPU 1.61s WALL ( 351 calls) addusdens : 1.01s CPU 1.73s WALL ( 9 calls) Called by *egterg: h_psi : 35.18s CPU 35.68s WALL ( 1502 calls) s_psi : 2.12s CPU 2.18s WALL ( 1502 calls) g_psi : 0.09s CPU 0.09s WALL ( 1112 calls) cdiaghg : 10.71s CPU 10.45s WALL ( 1424 calls) cegterg:over : 1.86s CPU 1.99s WALL ( 1112 calls) cegterg:upda : 1.43s CPU 1.58s WALL ( 1112 calls) cegterg:last : 0.48s CPU 0.55s WALL ( 363 calls) cdiaghg:chol : 0.70s CPU 0.62s WALL ( 1424 calls) cdiaghg:inve : 0.37s CPU 0.39s WALL ( 1424 calls) cdiaghg:para : 0.60s CPU 0.66s WALL ( 2848 calls) Called by h_psi: h_psi:vloc : 30.11s CPU 30.67s WALL ( 1502 calls) h_psi:vnl : 4.95s CPU 4.88s WALL ( 1502 calls) add_vuspsi : 2.51s CPU 2.51s WALL ( 1502 calls) General routines calbec : 3.21s CPU 3.14s WALL ( 1853 calls) fft : 0.23s CPU 0.25s WALL ( 273 calls) ffts : 0.01s CPU 0.02s WALL ( 72 calls) fftw : 32.18s CPU 32.72s WALL ( 303664 calls) interpolate : 0.06s CPU 0.07s WALL ( 72 calls) Parallel routines fft_scatter : 11.51s CPU 11.73s WALL ( 304009 calls) PWSCF : 1m12.86s CPU 1m16.91s WALL This run was terminated on: 13:35:51 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=