Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:58:22 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 29 15 5 1584 618 106 Max 30 16 6 1592 641 113 Sum 2143 1151 363 114317 45467 7877 bravais-lattice index = 14 lattice parameter (alat) = 13.8215 a.u. unit-cell volume = 1623.9980 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 259.0000 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)= 13.821524 celldm(2)= 1.000000 celldm(3)= 1.169942 celldm(4)= 0.239333 celldm(5)= 0.239333 celldm(6)= 0.839802 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.839802 0.542892 0.000000 ) a(3) = ( 0.280005 0.082625 1.132932 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.546903 -0.134336 ) b(2) = ( 0.000000 1.841985 -0.134336 ) b(3) = ( 0.000000 0.000000 0.882665 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 atomic species valence mass pseudopotential Sb 5.00 121.76000 Sb( 1.00) Rb 9.00 85.46780 Rb( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 56 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2942218), wk = 0.0185185 k( 3) = ( 0.0000000 0.3069976 -0.0223893), wk = 0.0185185 k( 4) = ( 0.0000000 0.3069976 0.2718325), wk = 0.0185185 k( 5) = ( 0.0000000 0.3069976 -0.3166111), wk = 0.0185185 k( 6) = ( 0.0000000 0.6139951 -0.0447786), wk = 0.0185185 k( 7) = ( 0.0000000 0.6139951 0.2494432), wk = 0.0185185 k( 8) = ( 0.0000000 0.6139951 -0.3390004), wk = 0.0185185 k( 9) = ( 0.0000000 -0.9209927 0.0671679), wk = 0.0092593 k( 10) = ( 0.0000000 -0.9209927 0.3613897), wk = 0.0185185 k( 11) = ( 0.1666667 -0.2578172 -0.0223893), wk = 0.0185185 k( 12) = ( 0.1666667 -0.2578172 0.2718325), wk = 0.0185185 k( 13) = ( 0.1666667 -0.2578172 -0.3166111), wk = 0.0185185 k( 14) = ( 0.1666667 0.0491803 -0.0447786), wk = 0.0185185 k( 15) = ( 0.1666667 0.0491803 0.2494432), wk = 0.0185185 k( 16) = ( 0.1666667 0.0491803 -0.3390004), wk = 0.0185185 k( 17) = ( 0.1666667 0.3561779 -0.0671679), wk = 0.0185185 k( 18) = ( 0.1666667 0.3561779 0.2270540), wk = 0.0185185 k( 19) = ( 0.1666667 0.3561779 -0.3613897), wk = 0.0185185 k( 20) = ( 0.1666667 -1.1788100 0.0447786), wk = 0.0185185 k( 21) = ( 0.1666667 -1.1788100 0.3390004), wk = 0.0185185 k( 22) = ( 0.1666667 -1.1788100 -0.2494432), wk = 0.0185185 k( 23) = ( 0.1666667 -0.8718124 0.0223893), wk = 0.0185185 k( 24) = ( 0.1666667 -0.8718124 0.3166111), wk = 0.0185185 k( 25) = ( 0.1666667 -0.8718124 -0.2718325), wk = 0.0185185 k( 26) = ( 0.1666667 -0.5648148 -0.0000000), wk = 0.0185185 k( 27) = ( 0.1666667 -0.5648148 0.2942218), wk = 0.0185185 k( 28) = ( 0.1666667 -0.5648148 -0.2942218), wk = 0.0185185 k( 29) = ( 0.3333333 -0.5156345 -0.0447786), wk = 0.0185185 k( 30) = ( 0.3333333 -0.5156345 0.2494432), wk = 0.0185185 k( 31) = ( 0.3333333 -0.5156345 -0.3390004), wk = 0.0185185 k( 32) = ( 0.3333333 -0.2086369 -0.0671679), wk = 0.0185185 k( 33) = ( 0.3333333 -0.2086369 0.2270540), wk = 0.0185185 k( 34) = ( 0.3333333 -0.2086369 -0.3613897), wk = 0.0185185 k( 35) = ( 0.3333333 0.0983607 -0.0895572), wk = 0.0185185 k( 36) = ( 0.3333333 0.0983607 0.2046647), wk = 0.0185185 k( 37) = ( 0.3333333 0.0983607 -0.3837790), wk = 0.0185185 k( 38) = ( 0.3333333 -1.4366272 0.0223893), wk = 0.0185185 k( 39) = ( 0.3333333 -1.4366272 0.3166111), wk = 0.0185185 k( 40) = ( 0.3333333 -1.4366272 -0.2718325), wk = 0.0185185 k( 41) = ( 0.3333333 -1.1296296 -0.0000000), wk = 0.0185185 k( 42) = ( 0.3333333 -1.1296296 0.2942218), wk = 0.0185185 k( 43) = ( 0.3333333 -1.1296296 -0.2942218), wk = 0.0185185 k( 44) = ( 0.3333333 -0.8226321 -0.0223893), wk = 0.0185185 k( 45) = ( 0.3333333 -0.8226321 0.2718325), wk = 0.0185185 k( 46) = ( 0.3333333 -0.8226321 -0.3166111), wk = 0.0185185 k( 47) = ( -0.5000000 0.7734517 0.0671679), wk = 0.0092593 k( 48) = ( -0.5000000 0.7734517 0.3613897), wk = 0.0185185 k( 49) = ( -0.5000000 1.0804493 0.0447786), wk = 0.0185185 k( 50) = ( -0.5000000 1.0804493 0.3390004), wk = 0.0185185 k( 51) = ( -0.5000000 1.0804493 -0.2494432), wk = 0.0185185 k( 52) = ( -0.5000000 1.3874469 0.0223893), wk = 0.0185185 k( 53) = ( -0.5000000 1.3874469 0.3166111), wk = 0.0185185 k( 54) = ( -0.5000000 1.3874469 -0.2718325), wk = 0.0185185 k( 55) = ( -0.5000000 -0.1475410 0.1343357), wk = 0.0092593 k( 56) = ( -0.5000000 -0.1475410 0.4285576), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0185185 k( 5) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0185185 k( 6) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0185185 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0185185 k( 8) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0185185 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 11) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0185185 k( 12) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0185185 k( 13) = ( 0.1666667 0.0000000 -0.3333333), wk = 0.0185185 k( 14) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 15) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0185185 k( 16) = ( 0.1666667 0.1666667 -0.3333333), wk = 0.0185185 k( 17) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0185185 k( 19) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0185185 k( 20) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0185185 k( 21) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0185185 k( 22) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0185185 k( 23) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0185185 k( 24) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0185185 k( 25) = ( 0.1666667 -0.3333333 -0.3333333), wk = 0.0185185 k( 26) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0185185 k( 27) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 28) = ( 0.1666667 -0.1666667 -0.3333333), wk = 0.0185185 k( 29) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0185185 k( 31) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0185185 k( 32) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0185185 k( 33) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0185185 k( 34) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0185185 k( 35) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 36) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 37) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0185185 k( 38) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0185185 k( 39) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0185185 k( 40) = ( 0.3333333 -0.5000000 -0.3333333), wk = 0.0185185 k( 41) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0185185 k( 42) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 43) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0185185 k( 44) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0185185 k( 45) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0185185 k( 46) = ( 0.3333333 -0.1666667 -0.3333333), wk = 0.0185185 k( 47) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0092593 k( 48) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0185185 k( 49) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0185185 k( 50) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0185185 k( 51) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0185185 k( 52) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0185185 k( 53) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0185185 k( 54) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0185185 k( 55) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 56) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 114317 G-vectors FFT dimensions: ( 72, 72, 90) Smooth grid: 45467 G-vectors FFT dimensions: ( 54, 54, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 192, 46) NL pseudopotentials 0.30 Mb ( 96, 204) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.01 Mb ( 1586) G-vector shells 0.01 Mb ( 1479) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.54 Mb ( 192, 184) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.29 Mb ( 204, 2, 46) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 37.95197, renormalised to 38.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 6.7 secs per-process dynamical memory: 48.2 Mb Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.78E-04, avg # of iterations = 3.0 total cpu time spent up to now is 26.7 secs total energy = -198.12135975 Ry Harris-Foulkes estimate = -198.17242849 Ry estimated scf accuracy < 0.10151094 Ry iteration # 2 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-04, avg # of iterations = 3.4 total cpu time spent up to now is 38.4 secs total energy = -198.10793713 Ry Harris-Foulkes estimate = -198.18454141 Ry estimated scf accuracy < 0.17046438 Ry iteration # 3 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-04, avg # of iterations = 3.1 total cpu time spent up to now is 49.0 secs total energy = -198.14612478 Ry Harris-Foulkes estimate = -198.15794980 Ry estimated scf accuracy < 0.03330479 Ry iteration # 4 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.76E-05, avg # of iterations = 2.3 total cpu time spent up to now is 58.5 secs total energy = -198.15179031 Ry Harris-Foulkes estimate = -198.15250417 Ry estimated scf accuracy < 0.00159021 Ry iteration # 5 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-06, avg # of iterations = 4.2 total cpu time spent up to now is 70.5 secs total energy = -198.15225671 Ry Harris-Foulkes estimate = -198.15230021 Ry estimated scf accuracy < 0.00010809 Ry iteration # 6 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-07, avg # of iterations = 3.0 total cpu time spent up to now is 81.3 secs total energy = -198.15228488 Ry Harris-Foulkes estimate = -198.15228715 Ry estimated scf accuracy < 0.00000921 Ry iteration # 7 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-08, avg # of iterations = 2.6 total cpu time spent up to now is 91.3 secs total energy = -198.15228707 Ry Harris-Foulkes estimate = -198.15228686 Ry estimated scf accuracy < 0.00000045 Ry iteration # 8 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 3.7 total cpu time spent up to now is 103.9 secs total energy = -198.15228727 Ry Harris-Foulkes estimate = -198.15228727 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-10, avg # of iterations = 2.8 total cpu time spent up to now is 214.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5677 PWs) bands (ev): -22.9797 -22.9797 -22.9770 -22.9770 -7.6904 -7.6904 -7.6601 -7.6601 -6.8998 -6.8998 -6.8361 -6.8361 -6.8222 -6.8222 -6.7463 -6.7463 -6.7362 -6.7362 -5.8073 -5.8073 -2.9097 -2.9097 -1.8114 -1.8114 1.2289 1.2289 2.4089 2.4089 2.5100 2.5100 2.7416 2.7416 3.3815 3.3815 4.0862 4.0862 4.4679 4.4679 5.5009 5.5009 5.5237 5.5237 6.1594 6.1594 7.1070 7.1071 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2942 ( 5688 PWs) bands (ev): -22.9794 -22.9794 -22.9772 -22.9772 -7.6879 -7.6879 -7.6744 -7.6744 -6.9816 -6.9816 -6.8721 -6.8721 -6.7541 -6.7541 -6.7495 -6.7495 -6.6146 -6.6146 -5.8758 -5.8758 -2.7579 -2.7579 -2.0057 -2.0057 1.3081 1.3081 2.1330 2.1330 2.6918 2.6918 3.0945 3.0945 3.4022 3.4022 3.7391 3.7391 4.1245 4.1245 5.3954 5.3954 5.8850 5.8850 6.3306 6.3306 7.2047 7.2047 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3070-0.0224 ( 5681 PWs) bands (ev): -22.9750 -22.9750 -22.9726 -22.9726 -7.7016 -7.7016 -7.6799 -7.6799 -6.8829 -6.8829 -6.8573 -6.8573 -6.8104 -6.8104 -6.7991 -6.7991 -6.5499 -6.5499 -5.5765 -5.5765 -3.0406 -3.0406 -1.9668 -1.9668 1.2610 1.2610 1.5961 1.5961 1.9692 1.9692 2.7387 2.7387 2.9802 2.9802 3.9629 3.9629 4.4322 4.4322 5.6969 5.6969 6.0317 6.0317 6.5816 6.5816 6.8774 6.8774 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3070 0.2718 ( 5685 PWs) bands (ev): -22.9748 -22.9748 -22.9728 -22.9728 -7.7001 -7.7001 -7.6874 -7.6874 -6.9206 -6.9206 -6.8603 -6.8603 -6.8115 -6.8115 -6.7952 -6.7952 -6.4729 -6.4729 -5.6190 -5.6190 -2.9001 -2.9001 -2.1496 -2.1496 1.2917 1.2917 1.7313 1.7313 1.9551 1.9551 2.4607 2.4607 3.4046 3.4046 3.6609 3.6609 4.2068 4.2068 5.9953 5.9953 6.2424 6.2424 6.6507 6.6507 6.9373 6.9373 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3070-0.3166 ( 5664 PWs) bands (ev): -22.9747 -22.9747 -22.9729 -22.9729 -7.7003 -7.7003 -7.6883 -7.6883 -6.9352 -6.9352 -6.8579 -6.8579 -6.8095 -6.8095 -6.7884 -6.7884 -6.4540 -6.4540 -5.6397 -5.6397 -2.8953 -2.8953 -2.1390 -2.1390 1.3297 1.3297 1.6972 1.6972 1.9631 1.9631 2.3993 2.3993 3.3290 3.3290 3.6548 3.6548 4.3044 4.3044 5.9712 5.9712 6.3019 6.3019 6.7047 6.7047 6.9498 6.9499 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6140-0.0448 ( 5664 PWs) bands (ev): -22.9655 -22.9655 -22.9640 -22.9640 -7.7339 -7.7339 -7.7264 -7.7264 -6.9253 -6.9253 -6.9143 -6.9143 -6.8246 -6.8246 -6.7946 -6.7946 -5.9660 -5.9660 -4.9027 -4.9027 -3.6100 -3.6100 -2.6880 -2.6880 0.7827 0.7827 1.2879 1.2879 1.5941 1.5941 2.6460 2.6460 2.8460 2.8460 3.6975 3.6975 4.0290 4.0290 5.3806 5.3806 6.1391 6.1391 6.3520 6.3520 7.0796 7.0796 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6140 0.2494 ( 5653 PWs) bands (ev): -22.9654 -22.9654 -22.9640 -22.9640 -7.7332 -7.7332 -7.7290 -7.7290 -6.9302 -6.9302 -6.9164 -6.9164 -6.8165 -6.8165 -6.8055 -6.8055 -5.9369 -5.9369 -4.9399 -4.9399 -3.5099 -3.5099 -2.7863 -2.7863 0.8970 0.8970 1.1575 1.1575 1.7264 1.7264 2.3558 2.3558 2.8928 2.8928 3.7897 3.7897 4.1094 4.1094 5.5668 5.5668 6.1077 6.1077 6.2579 6.2579 6.7741 6.7741 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6140-0.3390 ( 5665 PWs) bands (ev): -22.9653 -22.9653 -22.9641 -22.9641 -7.7341 -7.7341 -7.7281 -7.7281 -6.9322 -6.9322 -6.9145 -6.9145 -6.8258 -6.8258 -6.7973 -6.7973 -5.9312 -5.9312 -4.9494 -4.9494 -3.4957 -3.4957 -2.7989 -2.7989 0.8954 0.8954 1.1961 1.1961 1.7988 1.7988 2.3093 2.3093 2.8708 2.8708 3.5231 3.5231 4.1494 4.1494 5.5760 5.5760 6.0235 6.0235 6.6072 6.6072 7.0964 7.0964 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9210 0.0672 ( 5674 PWs) bands (ev): -22.9606 -22.9606 -22.9598 -22.9598 -7.7556 -7.7556 -7.7547 -7.7547 -6.9562 -6.9562 -6.9525 -6.9525 -6.8041 -6.8041 -6.7828 -6.7828 -5.4261 -5.4261 -4.2232 -4.2232 -3.9248 -3.9248 -3.7853 -3.7853 0.9833 0.9833 1.2862 1.2862 1.4087 1.4087 2.2993 2.2993 2.6547 2.6547 3.6854 3.6854 3.8777 3.8777 5.7070 5.7070 5.9537 5.9537 6.4098 6.4098 6.6934 6.6934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9210 0.3614 ( 5669 PWs) bands (ev): -22.9606 -22.9606 -22.9598 -22.9598 -7.7575 -7.7575 -7.7538 -7.7538 -6.9604 -6.9604 -6.9513 -6.9513 -6.7999 -6.7999 -6.7888 -6.7888 -5.4136 -5.4136 -4.1579 -4.1579 -4.0080 -4.0080 -3.7795 -3.7795 1.1945 1.1945 1.3162 1.3162 1.3607 1.3607 1.9429 1.9429 2.6521 2.6521 3.7929 3.7929 3.9667 3.9667 5.6038 5.6038 6.0478 6.0478 6.2546 6.2546 6.8948 6.8948 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2578-0.0224 ( 5681 PWs) bands (ev): -22.9750 -22.9750 -22.9726 -22.9726 -7.7016 -7.7016 -7.6799 -7.6799 -6.8829 -6.8829 -6.8573 -6.8573 -6.8104 -6.8104 -6.7991 -6.7991 -6.5499 -6.5499 -5.5765 -5.5765 -3.0406 -3.0406 -1.9668 -1.9668 1.2610 1.2610 1.5961 1.5961 1.9692 1.9692 2.7387 2.7387 2.9802 2.9802 3.9629 3.9629 4.4322 4.4322 5.6969 5.6969 6.0317 6.0317 6.5816 6.5816 6.8774 6.8774 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2578 0.2718 ( 5685 PWs) bands (ev): -22.9748 -22.9748 -22.9728 -22.9728 -7.7001 -7.7001 -7.6874 -7.6874 -6.9206 -6.9206 -6.8603 -6.8603 -6.8115 -6.8115 -6.7952 -6.7952 -6.4729 -6.4729 -5.6190 -5.6190 -2.9001 -2.9001 -2.1496 -2.1496 1.2917 1.2917 1.7313 1.7313 1.9551 1.9551 2.4607 2.4607 3.4046 3.4046 3.6609 3.6609 4.2068 4.2068 5.9953 5.9953 6.2424 6.2424 6.6507 6.6507 6.9373 6.9373 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2578-0.3166 ( 5664 PWs) bands (ev): -22.9747 -22.9747 -22.9729 -22.9729 -7.7003 -7.7003 -7.6883 -7.6883 -6.9352 -6.9352 -6.8579 -6.8579 -6.8095 -6.8095 -6.7884 -6.7884 -6.4540 -6.4540 -5.6397 -5.6397 -2.8953 -2.8953 -2.1390 -2.1390 1.3297 1.3297 1.6972 1.6972 1.9631 1.9631 2.3993 2.3993 3.3290 3.3290 3.6548 3.6548 4.3044 4.3044 5.9712 5.9712 6.3019 6.3019 6.7047 6.7047 6.9498 6.9499 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0492-0.0448 ( 5689 PWs) bands (ev): -22.9795 -22.9795 -22.9771 -22.9771 -7.6953 -7.6953 -7.6719 -7.6719 -6.9875 -6.9875 -6.8805 -6.8805 -6.7721 -6.7721 -6.7479 -6.7479 -6.6333 -6.6333 -5.7862 -5.7862 -2.9072 -2.9072 -1.8258 -1.8258 1.1724 1.1724 2.2503 2.2503 2.6024 2.6024 2.7907 2.7907 3.4036 3.4036 3.9386 3.9386 4.5705 4.5705 5.5240 5.5240 5.7354 5.7354 6.1125 6.1125 7.0375 7.0375 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0492 0.2494 ( 5692 PWs) bands (ev): -22.9793 -22.9793 -22.9773 -22.9773 -7.6966 -7.6966 -7.6786 -7.6786 -7.0056 -7.0056 -6.8911 -6.8911 -6.7708 -6.7708 -6.7470 -6.7470 -6.5792 -6.5792 -5.8050 -5.8050 -2.7569 -2.7569 -2.0594 -2.0594 1.2478 1.2478 2.2170 2.2170 2.7197 2.7197 3.0605 3.0605 3.3983 3.3983 3.7884 3.7884 4.0381 4.0381 5.5796 5.5796 5.9270 5.9270 6.2078 6.2078 7.0903 7.0903 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0492-0.3390 ( 5680 PWs) bands (ev): -22.9792 -22.9792 -22.9775 -22.9775 -7.7015 -7.7015 -7.6779 -7.6779 -7.0330 -7.0330 -6.8735 -6.8735 -6.7619 -6.7619 -6.7400 -6.7400 -6.5447 -6.5447 -5.8539 -5.8539 -2.7553 -2.7553 -2.0177 -2.0177 1.2753 1.2753 2.0247 2.0247 2.6733 2.6733 3.0972 3.0972 3.3138 3.3138 3.8586 3.8586 4.2981 4.2981 5.3356 5.3356 5.8816 5.8816 6.4584 6.4584 7.2242 7.2242 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3562-0.0672 ( 5693 PWs) bands (ev): -22.9747 -22.9747 -22.9729 -22.9729 -7.7078 -7.7078 -7.6917 -7.6917 -6.9611 -6.9611 -6.8679 -6.8679 -6.8201 -6.8201 -6.7947 -6.7947 -6.4322 -6.4322 -5.5492 -5.5492 -3.0294 -3.0294 -1.9802 -1.9802 1.2418 1.2418 1.5282 1.5282 1.8711 1.8711 2.7205 2.7205 3.0697 3.0697 3.8010 3.8010 4.5141 4.5141 5.7963 5.7963 6.3018 6.3018 6.6384 6.6384 6.9219 6.9219 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3562 0.2271 ( 5694 PWs) bands (ev): -22.9746 -22.9746 -22.9730 -22.9730 -7.7073 -7.7073 -7.6964 -7.6964 -6.9578 -6.9578 -6.8967 -6.8967 -6.8121 -6.8121 -6.7916 -6.7916 -6.4070 -6.4070 -5.5530 -5.5530 -2.8974 -2.8974 -2.1846 -2.1846 1.2223 1.2223 1.7255 1.7255 1.8667 1.8667 2.5190 2.5190 3.4274 3.4274 3.7381 3.7381 4.1764 4.1764 6.0389 6.0389 6.2874 6.2874 6.6007 6.6007 7.0438 7.0438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3562-0.3614 ( 5680 PWs) bands (ev): -22.9744 -22.9744 -22.9732 -22.9732 -7.7126 -7.7126 -7.6935 -7.6935 -6.9868 -6.9868 -6.8701 -6.8701 -6.8164 -6.8164 -6.7846 -6.7846 -6.3792 -6.3792 -5.5912 -5.5912 -2.8868 -2.8868 -2.1644 -2.1644 1.2955 1.2955 1.6510 1.6510 1.8793 1.8793 2.4314 2.4314 3.2091 3.2091 3.7654 3.7654 4.3734 4.3734 6.2230 6.2230 6.3208 6.3208 6.7127 6.7127 6.8993 6.8993 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.1788 0.0448 ( 5676 PWs) bands (ev): -22.9652 -22.9652 -22.9643 -22.9643 -7.7364 -7.7364 -7.7294 -7.7294 -6.9355 -6.9355 -6.9152 -6.9152 -6.8325 -6.8325 -6.8090 -6.8090 -5.9247 -5.9247 -4.8906 -4.8906 -3.5906 -3.5906 -2.6824 -2.6824 0.7628 0.7628 1.2097 1.2097 1.6030 1.6030 2.6414 2.6414 2.8556 2.8556 3.5384 3.5384 4.0267 4.0267 5.6105 5.6105 6.1686 6.1686 6.2879 6.2879 7.0857 7.0857 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.1788 0.3390 ( 5679 PWs) bands (ev): -22.9652 -22.9652 -22.9643 -22.9643 -7.7365 -7.7365 -7.7310 -7.7310 -6.9388 -6.9388 -6.9195 -6.9195 -6.8293 -6.8293 -6.8117 -6.8117 -5.9027 -5.9027 -4.9170 -4.9170 -3.5037 -3.5037 -2.7727 -2.7727 0.8665 0.8665 1.0708 1.0708 1.7177 1.7177 2.3653 2.3653 2.8998 2.8998 3.8345 3.8345 4.0540 4.0540 5.6801 5.6801 6.0429 6.0429 6.2888 6.2888 6.7647 6.7647 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.1788-0.2494 ( 5677 PWs) bands (ev): -22.9650 -22.9650 -22.9644 -22.9644 -7.7376 -7.7376 -7.7301 -7.7301 -6.9413 -6.9413 -6.9179 -6.9179 -6.8362 -6.8362 -6.8045 -6.8045 -5.8981 -5.8981 -4.9260 -4.9260 -3.4892 -3.4892 -2.7854 -2.7854 0.8610 0.8610 1.1095 1.1095 1.7907 1.7907 2.3167 2.3167 2.8768 2.8768 3.5544 3.5544 4.1218 4.1218 5.6200 5.6200 6.1087 6.1087 6.5768 6.5768 7.0707 7.0707 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8718 0.0224 ( 5670 PWs) bands (ev): -22.9606 -22.9606 -22.9598 -22.9598 -7.7562 -7.7562 -7.7541 -7.7541 -6.9573 -6.9573 -6.9512 -6.9512 -6.8041 -6.8041 -6.7831 -6.7831 -5.4259 -5.4259 -4.2226 -4.2226 -3.9249 -3.9249 -3.7859 -3.7859 0.9853 0.9853 1.2854 1.2854 1.4003 1.4003 2.3078 2.3078 2.6592 2.6592 3.6983 3.6983 3.8752 3.8752 5.7069 5.7069 5.8621 5.8621 6.4871 6.4871 6.6783 6.6783 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8718 0.3166 ( 5672 PWs) bands (ev): -22.9606 -22.9606 -22.9598 -22.9598 -7.7574 -7.7574 -7.7539 -7.7539 -6.9605 -6.9605 -6.9511 -6.9511 -6.7998 -6.7998 -6.7892 -6.7892 -5.4130 -5.4130 -4.1579 -4.1579 -4.0086 -4.0086 -3.7795 -3.7795 1.2026 1.2026 1.3054 1.3054 1.3599 1.3599 1.9486 1.9486 2.6551 2.6551 3.7866 3.7866 3.9731 3.9731 5.5991 5.5991 5.9236 5.9236 6.3633 6.3633 6.9511 6.9511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8718-0.2718 ( 5666 PWs) bands (ev): -22.9606 -22.9606 -22.9598 -22.9598 -7.7575 -7.7575 -7.7538 -7.7538 -6.9606 -6.9606 -6.9509 -6.9509 -6.8004 -6.8004 -6.7886 -6.7886 -5.4132 -5.4132 -4.1578 -4.1578 -4.0081 -4.0081 -3.7799 -3.7799 1.1876 1.1876 1.3240 1.3240 1.3572 1.3572 1.9460 1.9460 2.6577 2.6577 3.7823 3.7823 3.9837 3.9837 5.5795 5.5795 5.9968 5.9968 6.2713 6.2713 6.8450 6.8450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5648-0.0000 ( 5665 PWs) bands (ev): -22.9656 -22.9656 -22.9639 -22.9639 -7.7328 -7.7328 -7.7248 -7.7248 -6.9212 -6.9212 -6.9139 -6.9139 -6.8194 -6.8194 -6.7867 -6.7867 -5.9878 -5.9878 -4.9087 -4.9087 -3.6196 -3.6196 -2.6907 -2.6907 0.7906 0.7906 1.3351 1.3351 1.5846 1.5846 2.6437 2.6437 2.8349 2.8349 3.8068 3.8068 4.0364 4.0364 5.2916 5.2916 6.0452 6.0452 6.3839 6.3839 7.0781 7.0781 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5648 0.2942 ( 5667 PWs) bands (ev): -22.9655 -22.9655 -22.9640 -22.9640 -7.7318 -7.7318 -7.7276 -7.7276 -6.9273 -6.9273 -6.9135 -6.9135 -6.8150 -6.8150 -6.7977 -6.7977 -5.9510 -5.9510 -4.9565 -4.9565 -3.5060 -3.5060 -2.7992 -2.7992 0.9080 0.9080 1.2327 1.2327 1.7575 1.7575 2.3272 2.3272 2.8720 2.8720 3.6398 3.6398 4.1670 4.1670 5.5344 5.5344 6.0051 6.0051 6.4602 6.4602 6.9165 6.9165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5648-0.2942 ( 5667 PWs) bands (ev): -22.9655 -22.9655 -22.9640 -22.9640 -7.7318 -7.7318 -7.7276 -7.7276 -6.9273 -6.9273 -6.9135 -6.9135 -6.8150 -6.8150 -6.7977 -6.7977 -5.9510 -5.9510 -4.9565 -4.9565 -3.5060 -3.5060 -2.7992 -2.7992 0.9080 0.9080 1.2327 1.2327 1.7575 1.7575 2.3272 2.3272 2.8720 2.8720 3.6398 3.6398 4.1670 4.1670 5.5344 5.5344 6.0051 6.0051 6.4602 6.4602 6.9165 6.9165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5156-0.0448 ( 5664 PWs) bands (ev): -22.9655 -22.9655 -22.9640 -22.9640 -7.7339 -7.7339 -7.7264 -7.7264 -6.9253 -6.9253 -6.9143 -6.9143 -6.8246 -6.8246 -6.7946 -6.7946 -5.9660 -5.9660 -4.9027 -4.9027 -3.6100 -3.6100 -2.6880 -2.6880 0.7827 0.7827 1.2879 1.2879 1.5941 1.5941 2.6460 2.6460 2.8460 2.8460 3.6975 3.6975 4.0290 4.0290 5.3806 5.3806 6.1391 6.1391 6.3520 6.3520 7.0796 7.0796 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5156 0.2494 ( 5653 PWs) bands (ev): -22.9654 -22.9654 -22.9640 -22.9640 -7.7332 -7.7332 -7.7290 -7.7290 -6.9302 -6.9302 -6.9164 -6.9164 -6.8165 -6.8165 -6.8055 -6.8055 -5.9369 -5.9369 -4.9399 -4.9399 -3.5099 -3.5099 -2.7863 -2.7863 0.8970 0.8970 1.1575 1.1575 1.7264 1.7264 2.3558 2.3558 2.8928 2.8928 3.7897 3.7897 4.1094 4.1094 5.5668 5.5668 6.1077 6.1077 6.2579 6.2579 6.7741 6.7741 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5156-0.3390 ( 5665 PWs) bands (ev): -22.9653 -22.9653 -22.9641 -22.9641 -7.7341 -7.7341 -7.7281 -7.7281 -6.9322 -6.9322 -6.9145 -6.9145 -6.8258 -6.8258 -6.7973 -6.7973 -5.9312 -5.9312 -4.9494 -4.9494 -3.4957 -3.4957 -2.7989 -2.7989 0.8954 0.8954 1.1961 1.1961 1.7988 1.7988 2.3093 2.3093 2.8708 2.8708 3.5231 3.5231 4.1494 4.1494 5.5760 5.5760 6.0235 6.0235 6.6072 6.6072 7.0964 7.0964 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2086-0.0672 ( 5693 PWs) bands (ev): -22.9747 -22.9747 -22.9729 -22.9729 -7.7078 -7.7078 -7.6917 -7.6917 -6.9611 -6.9611 -6.8679 -6.8679 -6.8201 -6.8201 -6.7947 -6.7947 -6.4322 -6.4322 -5.5492 -5.5492 -3.0294 -3.0294 -1.9802 -1.9802 1.2418 1.2418 1.5282 1.5282 1.8711 1.8711 2.7205 2.7205 3.0697 3.0697 3.8010 3.8010 4.5141 4.5141 5.7963 5.7963 6.3018 6.3018 6.6384 6.6384 6.9219 6.9220 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2086 0.2271 ( 5694 PWs) bands (ev): -22.9746 -22.9746 -22.9730 -22.9730 -7.7073 -7.7073 -7.6964 -7.6964 -6.9578 -6.9578 -6.8967 -6.8967 -6.8121 -6.8121 -6.7916 -6.7916 -6.4070 -6.4070 -5.5530 -5.5530 -2.8974 -2.8974 -2.1846 -2.1846 1.2223 1.2223 1.7255 1.7255 1.8667 1.8667 2.5190 2.5190 3.4274 3.4274 3.7381 3.7381 4.1764 4.1764 6.0389 6.0389 6.2874 6.2874 6.6007 6.6007 7.0438 7.0438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2086-0.3614 ( 5680 PWs) bands (ev): -22.9744 -22.9744 -22.9732 -22.9732 -7.7126 -7.7126 -7.6935 -7.6935 -6.9868 -6.9868 -6.8701 -6.8701 -6.8164 -6.8164 -6.7846 -6.7846 -6.3792 -6.3792 -5.5912 -5.5912 -2.8868 -2.8868 -2.1644 -2.1644 1.2955 1.2955 1.6510 1.6510 1.8793 1.8793 2.4314 2.4314 3.2091 3.2091 3.7654 3.7654 4.3734 4.3734 6.2230 6.2230 6.3208 6.3208 6.7127 6.7128 6.8993 6.8993 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0984-0.0896 ( 5688 PWs) bands (ev): -22.9791 -22.9791 -22.9775 -22.9775 -7.7135 -7.7135 -7.6877 -7.6877 -7.0699 -7.0699 -6.8994 -6.8994 -6.7693 -6.7693 -6.7500 -6.7500 -6.4921 -6.4921 -5.7445 -5.7445 -2.9016 -2.9016 -1.8549 -1.8549 1.0683 1.0683 2.0425 2.0425 2.6337 2.6337 2.9282 2.9282 3.4625 3.4625 3.7396 3.7396 4.7483 4.7483 5.5504 5.5504 6.0182 6.0182 6.2428 6.2428 6.9611 6.9611 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0984 0.2047 ( 5698 PWs) bands (ev): -22.9790 -22.9790 -22.9776 -22.9776 -7.7056 -7.7056 -7.7001 -7.7001 -7.0578 -7.0578 -6.9332 -6.9332 -6.7676 -6.7676 -6.7437 -6.7437 -6.4844 -6.4844 -5.7204 -5.7204 -2.7553 -2.7553 -2.1201 -2.1201 1.1273 1.1273 2.2089 2.2089 2.7226 2.7226 3.0477 3.0477 3.3416 3.3416 3.9007 3.9007 4.1790 4.1790 5.6190 5.6190 5.9273 5.9273 6.1701 6.1701 7.2061 7.2061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0984-0.3838 ( 5696 PWs) bands (ev): -22.9787 -22.9787 -22.9779 -22.9779 -7.7215 -7.7215 -7.6885 -7.6885 -7.0785 -7.0785 -6.9069 -6.9069 -6.7660 -6.7660 -6.7406 -6.7406 -6.4604 -6.4604 -5.7635 -5.7635 -2.7523 -2.7523 -2.0814 -2.0814 1.1580 1.1580 2.0355 2.0355 2.6709 2.6709 3.0180 3.0180 3.2821 3.2821 4.0597 4.0597 4.3938 4.3938 5.3879 5.3879 5.9205 5.9205 6.5101 6.5101 7.1709 7.1709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.4366 0.0224 ( 5680 PWs) bands (ev): -22.9742 -22.9742 -22.9733 -22.9733 -7.7183 -7.7183 -7.6996 -7.6996 -7.0127 -7.0127 -6.8768 -6.8768 -6.8215 -6.8215 -6.7966 -6.7966 -6.3439 -6.3439 -5.5220 -5.5220 -3.0176 -3.0176 -1.9932 -1.9932 1.2068 1.2068 1.4908 1.4908 1.7672 1.7672 2.6604 2.6604 3.1902 3.1902 3.6842 3.6842 4.6152 4.6152 6.0308 6.0308 6.4073 6.4073 6.6118 6.6118 6.9664 6.9664 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.4366 0.3166 ( 5695 PWs) bands (ev): -22.9742 -22.9742 -22.9734 -22.9734 -7.7142 -7.7142 -7.7071 -7.7071 -6.9996 -6.9996 -6.9171 -6.9171 -6.8129 -6.8129 -6.7874 -6.7874 -6.3356 -6.3356 -5.5083 -5.5083 -2.8894 -2.8894 -2.2087 -2.2087 1.1834 1.1834 1.6879 1.6879 1.7830 1.7830 2.5264 2.5264 3.3393 3.3393 3.8114 3.8114 4.3260 4.3260 6.0597 6.0597 6.4032 6.4032 6.5527 6.5527 7.0599 7.0599 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.4366-0.2718 ( 5693 PWs) bands (ev): -22.9739 -22.9739 -22.9737 -22.9737 -7.7203 -7.7203 -7.7023 -7.7023 -7.0129 -7.0129 -6.9021 -6.9021 -6.8146 -6.8146 -6.7855 -6.7855 -6.3249 -6.3249 -5.5262 -5.5262 -2.8836 -2.8836 -2.1991 -2.1991 1.2183 1.2183 1.6423 1.6423 1.7967 1.7967 2.4961 2.4961 3.2079 3.2079 3.8445 3.8445 4.4184 4.4184 6.2684 6.2684 6.3693 6.3693 6.5841 6.5841 6.9609 6.9609 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.1296-0.0000 ( 5692 PWs) bands (ev): -22.9648 -22.9648 -22.9647 -22.9647 -7.7379 -7.7379 -7.7307 -7.7307 -6.9413 -6.9413 -6.9160 -6.9160 -6.8338 -6.8338 -6.8168 -6.8168 -5.9049 -5.9049 -4.8844 -4.8844 -3.5809 -3.5809 -2.6795 -2.6795 0.7508 0.7508 1.1752 1.1752 1.6060 1.6060 2.6354 2.6354 2.8526 2.8526 3.4795 3.4795 4.0344 4.0344 5.8648 5.8648 5.9929 5.9929 6.2575 6.2575 7.0789 7.0789 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.1296 0.2942 ( 5682 PWs) bands (ev): -22.9649 -22.9649 -22.9646 -22.9646 -7.7387 -7.7387 -7.7316 -7.7316 -6.9449 -6.9449 -6.9203 -6.9203 -6.8379 -6.8379 -6.8114 -6.8114 -5.8836 -5.8836 -4.9102 -4.9102 -3.4934 -3.4934 -2.7721 -2.7721 0.8415 0.8415 1.0580 1.0580 1.7445 1.7445 2.3435 2.3435 2.8868 2.8868 3.6993 3.6993 4.0984 4.0984 5.6786 5.6786 6.0687 6.0687 6.4317 6.4317 6.8813 6.8813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.1296-0.2942 ( 5682 PWs) bands (ev): -22.9649 -22.9649 -22.9646 -22.9646 -7.7387 -7.7387 -7.7316 -7.7316 -6.9449 -6.9449 -6.9203 -6.9203 -6.8379 -6.8379 -6.8114 -6.8114 -5.8836 -5.8836 -4.9102 -4.9102 -3.4934 -3.4934 -2.7721 -2.7721 0.8415 0.8415 1.0580 1.0580 1.7445 1.7445 2.3435 2.3435 2.8868 2.8868 3.6993 3.6993 4.0984 4.0984 5.6786 5.6786 6.0687 6.0687 6.4317 6.4317 6.8813 6.8813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8226-0.0224 ( 5670 PWs) bands (ev): -22.9606 -22.9606 -22.9598 -22.9598 -7.7562 -7.7562 -7.7541 -7.7541 -6.9573 -6.9573 -6.9512 -6.9512 -6.8041 -6.8041 -6.7831 -6.7831 -5.4259 -5.4259 -4.2226 -4.2226 -3.9249 -3.9249 -3.7859 -3.7859 0.9853 0.9853 1.2854 1.2854 1.4003 1.4003 2.3078 2.3078 2.6592 2.6592 3.6983 3.6983 3.8752 3.8752 5.7069 5.7069 5.8621 5.8621 6.4871 6.4871 6.6783 6.6783 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8226 0.2718 ( 5666 PWs) bands (ev): -22.9606 -22.9606 -22.9598 -22.9598 -7.7575 -7.7575 -7.7538 -7.7538 -6.9606 -6.9606 -6.9509 -6.9509 -6.8004 -6.8004 -6.7886 -6.7886 -5.4132 -5.4132 -4.1578 -4.1578 -4.0081 -4.0081 -3.7799 -3.7799 1.1876 1.1876 1.3240 1.3240 1.3572 1.3572 1.9460 1.9460 2.6577 2.6577 3.7823 3.7823 3.9837 3.9837 5.5795 5.5795 5.9968 5.9968 6.2713 6.2713 6.8450 6.8450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8226-0.3166 ( 5672 PWs) bands (ev): -22.9606 -22.9606 -22.9598 -22.9598 -7.7574 -7.7574 -7.7539 -7.7539 -6.9605 -6.9605 -6.9511 -6.9511 -6.7998 -6.7998 -6.7892 -6.7892 -5.4130 -5.4130 -4.1579 -4.1579 -4.0086 -4.0086 -3.7795 -3.7795 1.2026 1.2026 1.3054 1.3054 1.3599 1.3599 1.9486 1.9486 2.6551 2.6551 3.7866 3.7866 3.9731 3.9731 5.5991 5.5991 5.9236 5.9236 6.3633 6.3633 6.9511 6.9511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7735 0.0672 ( 5674 PWs) bands (ev): -22.9606 -22.9606 -22.9598 -22.9598 -7.7556 -7.7556 -7.7547 -7.7547 -6.9562 -6.9562 -6.9525 -6.9525 -6.8041 -6.8041 -6.7828 -6.7828 -5.4261 -5.4261 -4.2232 -4.2232 -3.9248 -3.9248 -3.7853 -3.7853 0.9833 0.9833 1.2862 1.2862 1.4087 1.4087 2.2993 2.2993 2.6547 2.6547 3.6854 3.6854 3.8777 3.8777 5.7070 5.7070 5.9537 5.9537 6.4098 6.4098 6.6934 6.6934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7735 0.3614 ( 5669 PWs) bands (ev): -22.9606 -22.9606 -22.9598 -22.9598 -7.7575 -7.7575 -7.7538 -7.7538 -6.9604 -6.9604 -6.9513 -6.9513 -6.7999 -6.7999 -6.7888 -6.7888 -5.4136 -5.4136 -4.1579 -4.1579 -4.0080 -4.0080 -3.7795 -3.7795 1.1945 1.1945 1.3162 1.3162 1.3607 1.3607 1.9429 1.9429 2.6521 2.6521 3.7929 3.7929 3.9667 3.9667 5.6038 5.6038 6.0478 6.0478 6.2546 6.2546 6.8948 6.8948 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0804 0.0448 ( 5676 PWs) bands (ev): -22.9652 -22.9652 -22.9643 -22.9643 -7.7364 -7.7364 -7.7294 -7.7294 -6.9355 -6.9355 -6.9152 -6.9152 -6.8325 -6.8325 -6.8090 -6.8090 -5.9247 -5.9247 -4.8906 -4.8906 -3.5906 -3.5906 -2.6824 -2.6824 0.7628 0.7628 1.2097 1.2097 1.6030 1.6030 2.6414 2.6414 2.8556 2.8556 3.5384 3.5384 4.0267 4.0267 5.6105 5.6105 6.1686 6.1686 6.2879 6.2879 7.0857 7.0857 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0804 0.3390 ( 5679 PWs) bands (ev): -22.9652 -22.9652 -22.9643 -22.9643 -7.7365 -7.7365 -7.7310 -7.7310 -6.9388 -6.9388 -6.9195 -6.9195 -6.8293 -6.8293 -6.8117 -6.8117 -5.9027 -5.9027 -4.9170 -4.9170 -3.5037 -3.5037 -2.7727 -2.7727 0.8665 0.8665 1.0708 1.0708 1.7177 1.7177 2.3653 2.3653 2.8998 2.8998 3.8345 3.8345 4.0540 4.0540 5.6801 5.6801 6.0429 6.0429 6.2888 6.2888 6.7647 6.7647 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0804-0.2494 ( 5677 PWs) bands (ev): -22.9650 -22.9650 -22.9644 -22.9644 -7.7376 -7.7376 -7.7301 -7.7301 -6.9413 -6.9413 -6.9179 -6.9179 -6.8362 -6.8362 -6.8045 -6.8045 -5.8981 -5.8981 -4.9260 -4.9260 -3.4892 -3.4892 -2.7854 -2.7854 0.8610 0.8610 1.1095 1.1095 1.7907 1.7907 2.3167 2.3167 2.8768 2.8768 3.5544 3.5544 4.1218 4.1218 5.6200 5.6200 6.1087 6.1087 6.5768 6.5768 7.0707 7.0707 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3874 0.0224 ( 5680 PWs) bands (ev): -22.9742 -22.9742 -22.9733 -22.9733 -7.7183 -7.7183 -7.6996 -7.6996 -7.0127 -7.0127 -6.8768 -6.8768 -6.8215 -6.8215 -6.7966 -6.7966 -6.3439 -6.3439 -5.5220 -5.5220 -3.0176 -3.0176 -1.9932 -1.9932 1.2068 1.2068 1.4908 1.4908 1.7672 1.7672 2.6604 2.6604 3.1902 3.1902 3.6842 3.6842 4.6152 4.6152 6.0308 6.0308 6.4073 6.4073 6.6118 6.6118 6.9664 6.9664 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3874 0.3166 ( 5695 PWs) bands (ev): -22.9742 -22.9742 -22.9734 -22.9734 -7.7142 -7.7142 -7.7071 -7.7071 -6.9996 -6.9996 -6.9171 -6.9171 -6.8129 -6.8129 -6.7874 -6.7874 -6.3356 -6.3356 -5.5083 -5.5083 -2.8894 -2.8894 -2.2087 -2.2087 1.1834 1.1834 1.6879 1.6879 1.7830 1.7830 2.5264 2.5264 3.3393 3.3393 3.8114 3.8114 4.3260 4.3260 6.0597 6.0597 6.4032 6.4032 6.5526 6.5527 7.0599 7.0599 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3874-0.2718 ( 5693 PWs) bands (ev): -22.9739 -22.9739 -22.9737 -22.9737 -7.7203 -7.7203 -7.7023 -7.7023 -7.0129 -7.0129 -6.9021 -6.9021 -6.8146 -6.8146 -6.7855 -6.7855 -6.3249 -6.3249 -5.5262 -5.5262 -2.8836 -2.8836 -2.1991 -2.1991 1.2183 1.2183 1.6423 1.6423 1.7967 1.7967 2.4961 2.4961 3.2079 3.2079 3.8445 3.8445 4.4184 4.4184 6.2684 6.2684 6.3693 6.3693 6.5841 6.5841 6.9609 6.9609 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1475 0.1343 ( 5674 PWs) bands (ev): -22.9787 -22.9787 -22.9779 -22.9779 -7.7263 -7.7263 -7.6921 -7.6921 -7.0957 -7.0957 -6.9084 -6.9084 -6.7648 -6.7648 -6.7546 -6.7546 -6.4362 -6.4362 -5.7237 -5.7237 -2.8983 -2.8983 -1.8696 -1.8696 1.0208 1.0208 1.9473 1.9473 2.6364 2.6364 2.9957 2.9957 3.5013 3.5013 3.6617 3.6617 4.8583 4.8583 5.5714 5.5714 5.9842 5.9842 6.4542 6.4542 6.9269 6.9269 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1475 0.4286 ( 5684 PWs) bands (ev): -22.9785 -22.9785 -22.9781 -22.9781 -7.7221 -7.7221 -7.7012 -7.7012 -7.0863 -7.0863 -6.9387 -6.9387 -6.7658 -6.7658 -6.7421 -6.7421 -6.4316 -6.4316 -5.7006 -5.7006 -2.7533 -2.7533 -2.1302 -2.1302 1.0752 1.0752 2.1327 2.1327 2.6943 2.6943 3.0016 3.0016 3.2962 3.2962 4.0404 4.0404 4.4116 4.4116 5.4902 5.4902 5.9194 5.9194 6.2311 6.2311 7.1835 7.1835 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.0698 ev ! total energy = -198.15228728 Ry Harris-Foulkes estimate = -198.15228728 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -25.91988017 Ry hartree contribution = 25.76000791 Ry xc contribution = -87.67007661 Ry ewald contribution = -110.32233840 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file RbSb2.save init_run : 4.05s CPU 4.16s WALL ( 1 calls) electrons : 205.86s CPU 207.42s WALL ( 1 calls) Called by init_run: wfcinit : 3.58s CPU 3.63s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 189.24s CPU 190.57s WALL ( 10 calls) sum_band : 15.55s CPU 15.73s WALL ( 10 calls) v_of_rho : 0.07s CPU 0.09s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.06s CPU 0.08s WALL ( 10 calls) newd : 0.95s CPU 0.97s WALL ( 10 calls) mix_rho : 0.05s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.11s WALL ( 1176 calls) cegterg : 186.75s CPU 187.78s WALL ( 560 calls) Called by sum_band: sum_band:bec : 3.49s CPU 3.48s WALL ( 560 calls) addusdens : 0.54s CPU 0.55s WALL ( 10 calls) Called by *egterg: h_psi : 56.90s CPU 57.81s WALL ( 2363 calls) s_psi : 2.59s CPU 2.45s WALL ( 2363 calls) g_psi : 0.04s CPU 0.04s WALL ( 1747 calls) cdiaghg : 124.72s CPU 124.94s WALL ( 2251 calls) cegterg:over : 2.38s CPU 2.43s WALL ( 1747 calls) cegterg:upda : 1.35s CPU 1.34s WALL ( 1747 calls) cegterg:last : 0.52s CPU 0.51s WALL ( 560 calls) cdiaghg:chol : 0.87s CPU 0.89s WALL ( 2251 calls) cdiaghg:inve : 0.21s CPU 0.20s WALL ( 2251 calls) cdiaghg:para : 1.77s CPU 1.73s WALL ( 4502 calls) Called by h_psi: h_psi:vloc : 51.08s CPU 51.93s WALL ( 2363 calls) h_psi:vnl : 5.75s CPU 5.83s WALL ( 2363 calls) add_vuspsi : 2.88s CPU 3.00s WALL ( 2363 calls) General routines calbec : 3.80s CPU 3.76s WALL ( 2923 calls) fft : 0.22s CPU 0.23s WALL ( 304 calls) ffts : 0.03s CPU 0.03s WALL ( 80 calls) fftw : 58.32s CPU 59.17s WALL ( 333608 calls) interpolate : 0.08s CPU 0.09s WALL ( 80 calls) Parallel routines fft_scatter : 41.43s CPU 41.79s WALL ( 333992 calls) PWSCF : 3m38.14s CPU 3m47.59s WALL This run was terminated on: 9: 2: 9 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=