Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:13:45 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 93 77 21 3909 2937 437 Max 94 78 22 3914 2954 442 Sum 3373 2795 781 140807 106027 15823 bravais-lattice index = 14 lattice parameter (alat) = 11.5257 a.u. unit-cell volume = 1430.4387 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 11.525728 celldm(2)= 1.000000 celldm(3)= 0.946525 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.160511 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.160511 0.987034 0.000000 ) a(3) = ( 0.000000 0.000000 0.946525 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.162620 -0.000000 ) b(2) = ( 0.000000 1.013136 -0.000000 ) b(3) = ( 0.000000 0.000000 1.056496 ) PseudoPot. # 1 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 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 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. # 3 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd 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 1237 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 Na 9.00 22.98980 Na( 1.00) Sb 5.00 121.76000 Sb( 1.00) Ag 11.00 107.86820 Ag( 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 ) ( 0.4732624 ) 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 ) ( 0.4732624 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2641241), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5282481), wk = 0.0156250 k( 4) = ( 0.0000000 0.2532841 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2532841 0.2641241), wk = 0.0625000 k( 6) = ( 0.0000000 0.2532841 -0.5282481), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5065682 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5065682 0.2641241), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5065682 -0.5282481), wk = 0.0156250 k( 10) = ( 0.2500000 0.0406549 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0406549 0.2641241), wk = 0.0625000 k( 12) = ( 0.2500000 0.0406549 -0.5282481), wk = 0.0312500 k( 13) = ( 0.2500000 0.2939390 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.2939390 0.2641241), wk = 0.0625000 k( 15) = ( 0.2500000 0.2939390 -0.5282481), wk = 0.0312500 k( 16) = ( 0.2500000 -0.4659132 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4659132 0.2641241), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4659132 -0.5282481), wk = 0.0312500 k( 19) = ( 0.2500000 -0.2126291 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.2126291 0.2641241), wk = 0.0625000 k( 21) = ( 0.2500000 -0.2126291 -0.5282481), wk = 0.0312500 k( 22) = ( -0.5000000 -0.0813099 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.0813099 0.2641241), wk = 0.0312500 k( 24) = ( -0.5000000 -0.0813099 -0.5282481), wk = 0.0156250 k( 25) = ( -0.5000000 0.1719742 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.1719742 0.2641241), wk = 0.0625000 k( 27) = ( -0.5000000 0.1719742 -0.5282481), wk = 0.0312500 k( 28) = ( -0.5000000 -0.5878780 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5878780 0.2641241), wk = 0.0312500 k( 30) = ( -0.5000000 -0.5878780 -0.5282481), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 10) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 12) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 15) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 21) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 22) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 25) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0625000 k( 27) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 140807 G-vectors FFT dimensions: ( 72, 72, 64) Smooth grid: 106027 G-vectors FFT dimensions: ( 64, 64, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.95 Mb ( 756, 82) NL pseudopotentials 1.11 Mb ( 378, 192) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3911) G-vector shells 0.02 Mb ( 1985) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.78 Mb ( 756, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.48 Mb ( 192, 2, 82) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 67.97287, renormalised to 68.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 7.2 secs per-process dynamical memory: 70.8 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.79E-04, avg # of iterations = 4.7 total cpu time spent up to now is 31.4 secs total energy = -597.90573613 Ry Harris-Foulkes estimate = -597.96657499 Ry estimated scf accuracy < 0.11338482 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-04, avg # of iterations = 3.2 total cpu time spent up to now is 42.8 secs total energy = -597.92832743 Ry Harris-Foulkes estimate = -597.94291422 Ry estimated scf accuracy < 0.02602375 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-05, avg # of iterations = 3.2 total cpu time spent up to now is 54.0 secs total energy = -597.93430075 Ry Harris-Foulkes estimate = -597.93471022 Ry estimated scf accuracy < 0.00135666 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-06, avg # of iterations = 5.7 total cpu time spent up to now is 67.9 secs total energy = -597.93440790 Ry Harris-Foulkes estimate = -597.93479531 Ry estimated scf accuracy < 0.00080347 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-06, avg # of iterations = 2.8 total cpu time spent up to now is 79.1 secs total energy = -597.93459621 Ry Harris-Foulkes estimate = -597.93461976 Ry estimated scf accuracy < 0.00005473 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.05E-08, avg # of iterations = 2.3 total cpu time spent up to now is 90.0 secs total energy = -597.93460974 Ry Harris-Foulkes estimate = -597.93461050 Ry estimated scf accuracy < 0.00000260 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-09, avg # of iterations = 3.0 total cpu time spent up to now is 102.2 secs total energy = -597.93461064 Ry Harris-Foulkes estimate = -597.93461057 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.03E-11, avg # of iterations = 2.9 total cpu time spent up to now is 114.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13261 PWs) bands (ev): -47.5243 -47.5243 -47.5225 -47.5225 -47.5218 -47.5218 -47.5213 -47.5213 -19.5759 -19.5759 -19.5737 -19.5737 -19.5723 -19.5723 -19.5584 -19.5584 -19.4038 -19.4038 -19.4018 -19.4018 -19.4013 -19.4013 -19.3917 -19.3917 -19.3903 -19.3903 -19.3818 -19.3818 -19.3813 -19.3813 -19.3747 -19.3747 -4.5081 -4.5081 -3.4273 -3.4273 -0.7348 -0.7348 -0.3237 -0.3237 -0.1323 -0.1323 0.0853 0.0853 0.1432 0.1432 0.5638 0.5638 0.6881 0.6881 1.0028 1.0028 1.1370 1.1370 1.2898 1.2898 1.9106 1.9106 3.5839 3.5839 3.6489 3.6489 3.8615 3.8615 4.1014 4.1014 4.2843 4.2843 5.2110 5.2110 5.2665 5.2665 5.7783 5.7783 8.1864 8.1864 8.3104 8.3104 9.3342 9.3342 9.6002 9.6002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2641 ( 13204 PWs) bands (ev): -47.5240 -47.5240 -47.5227 -47.5227 -47.5217 -47.5217 -47.5213 -47.5213 -19.5758 -19.5758 -19.5743 -19.5743 -19.5701 -19.5701 -19.5603 -19.5603 -19.4049 -19.4049 -19.4039 -19.4039 -19.3985 -19.3985 -19.3903 -19.3903 -19.3891 -19.3891 -19.3836 -19.3836 -19.3802 -19.3802 -19.3756 -19.3756 -4.3582 -4.3582 -3.5933 -3.5933 -0.4853 -0.4853 -0.1659 -0.1659 -0.0254 -0.0254 0.1831 0.1831 0.2004 0.2004 0.5985 0.5985 0.6594 0.6594 0.8105 0.8105 0.9660 0.9660 1.1121 1.1121 1.9768 1.9768 2.6892 2.6892 3.2938 3.2938 3.6144 3.6144 3.9029 3.9029 4.0162 4.0162 5.6181 5.6181 6.5723 6.5723 6.7910 6.7910 8.0417 8.0417 8.5855 8.5855 8.6483 8.6483 8.7382 8.7382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5282 ( 13244 PWs) bands (ev): -47.5234 -47.5234 -47.5234 -47.5234 -47.5215 -47.5215 -47.5215 -47.5215 -19.5753 -19.5753 -19.5753 -19.5753 -19.5652 -19.5652 -19.5652 -19.5652 -19.4058 -19.4058 -19.4058 -19.4058 -19.3921 -19.3921 -19.3921 -19.3921 -19.3878 -19.3878 -19.3878 -19.3878 -19.3776 -19.3776 -19.3776 -19.3776 -3.9842 -3.9842 -3.9842 -3.9842 -0.0157 -0.0157 -0.0157 -0.0157 0.1862 0.1862 0.1862 0.1862 0.4339 0.4339 0.4339 0.4339 0.6034 0.6034 0.6034 0.6034 0.8240 0.8240 0.8240 0.8240 2.0408 2.0408 2.0408 2.0408 3.0506 3.0506 3.0506 3.0506 4.0135 4.0135 4.0135 4.0135 6.6079 6.6079 6.6079 6.6079 7.8060 7.8060 7.8060 7.8060 8.4807 8.4807 8.4807 8.4807 8.8245 8.8245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2533-0.0000 ( 13233 PWs) bands (ev): -47.5241 -47.5241 -47.5228 -47.5228 -47.5217 -47.5217 -47.5212 -47.5212 -19.5767 -19.5767 -19.5743 -19.5743 -19.5695 -19.5695 -19.5598 -19.5598 -19.4036 -19.4036 -19.4022 -19.4022 -19.3996 -19.3996 -19.3946 -19.3946 -19.3880 -19.3880 -19.3838 -19.3838 -19.3793 -19.3793 -19.3753 -19.3753 -4.3929 -4.3929 -3.5877 -3.5877 -0.6856 -0.6856 -0.2500 -0.2500 -0.1264 -0.1264 0.1280 0.1280 0.1614 0.1614 0.5870 0.5870 0.6971 0.6971 1.0028 1.0028 1.1565 1.1565 1.2925 1.2925 1.8853 1.8853 3.0622 3.0622 3.3617 3.3617 3.5255 3.5255 3.8124 3.8124 4.3387 4.3387 5.4523 5.4523 6.0324 6.0324 6.9959 6.9959 8.3117 8.3117 8.4393 8.4393 8.5778 8.5778 8.8244 8.8244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2533 0.2641 ( 13253 PWs) bands (ev): -47.5239 -47.5239 -47.5229 -47.5229 -47.5217 -47.5217 -47.5213 -47.5213 -19.5762 -19.5762 -19.5740 -19.5740 -19.5691 -19.5691 -19.5616 -19.5616 -19.4048 -19.4048 -19.4034 -19.4034 -19.3978 -19.3978 -19.3927 -19.3927 -19.3883 -19.3883 -19.3845 -19.3845 -19.3795 -19.3795 -19.3756 -19.3756 -4.2628 -4.2628 -3.6844 -3.6844 -0.4473 -0.4473 -0.1355 -0.1355 -0.0303 -0.0303 0.1735 0.1735 0.2253 0.2253 0.5996 0.5996 0.6672 0.6672 0.8116 0.8116 0.9786 0.9786 1.1070 1.1070 1.7241 1.7241 2.5496 2.5496 3.1279 3.1279 3.6433 3.6433 3.8134 3.8134 4.2652 4.2652 5.9663 5.9663 6.5966 6.5966 6.9846 6.9846 7.6805 7.6805 8.3828 8.3828 8.4519 8.4519 9.0939 9.0939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2533-0.5282 ( 13244 PWs) bands (ev): -47.5234 -47.5234 -47.5234 -47.5234 -47.5215 -47.5215 -47.5215 -47.5215 -19.5749 -19.5749 -19.5749 -19.5749 -19.5658 -19.5658 -19.5657 -19.5657 -19.4053 -19.4053 -19.4049 -19.4049 -19.3934 -19.3934 -19.3922 -19.3922 -19.3893 -19.3893 -19.3867 -19.3867 -19.3778 -19.3778 -19.3768 -19.3768 -3.9582 -3.9582 -3.9581 -3.9581 -0.0220 -0.0220 -0.0139 -0.0139 0.1838 0.1838 0.1858 0.1858 0.3939 0.3939 0.4159 0.4159 0.5968 0.5968 0.6088 0.6088 0.8230 0.8230 0.8247 0.8247 1.7101 1.7101 1.7166 1.7166 3.5265 3.5265 3.5626 3.5626 3.9446 3.9446 3.9888 3.9888 6.3597 6.3597 6.4172 6.4172 7.3003 7.3003 7.3636 7.3636 8.2618 8.2618 8.2827 8.2827 9.9026 9.9037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5066 0.0000 ( 13238 PWs) bands (ev): -47.5238 -47.5238 -47.5233 -47.5233 -47.5216 -47.5216 -47.5211 -47.5211 -19.5773 -19.5773 -19.5744 -19.5744 -19.5666 -19.5666 -19.5622 -19.5622 -19.4028 -19.4028 -19.4027 -19.4027 -19.3980 -19.3980 -19.3970 -19.3970 -19.3867 -19.3867 -19.3851 -19.3851 -19.3775 -19.3775 -19.3767 -19.3767 -4.2048 -4.2048 -3.8175 -3.8175 -0.6540 -0.6540 -0.1954 -0.1954 -0.1064 -0.1064 0.1516 0.1516 0.2236 0.2236 0.6311 0.6311 0.7086 0.7086 1.0035 1.0035 1.1803 1.1803 1.2976 1.2976 1.9653 1.9653 2.4126 2.4126 3.1091 3.1091 3.3605 3.3605 3.7218 3.7218 4.3961 4.3961 5.7831 5.7831 6.7431 6.7431 7.6818 7.6818 8.3590 8.3590 8.5008 8.5008 8.7484 8.7484 9.0601 9.0602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5066 0.2641 ( 13238 PWs) bands (ev): -47.5236 -47.5236 -47.5232 -47.5232 -47.5217 -47.5217 -47.5213 -47.5213 -19.5764 -19.5764 -19.5739 -19.5739 -19.5672 -19.5672 -19.5636 -19.5636 -19.4045 -19.4045 -19.4026 -19.4026 -19.3964 -19.3964 -19.3949 -19.3949 -19.3885 -19.3885 -19.3849 -19.3849 -19.3790 -19.3790 -19.3755 -19.3755 -4.1121 -4.1121 -3.8312 -3.8312 -0.4127 -0.4127 -0.0849 -0.0849 -0.0370 -0.0370 0.1770 0.1770 0.2353 0.2353 0.6031 0.6031 0.6677 0.6677 0.8123 0.8123 1.0008 1.0008 1.0968 1.0968 1.5332 1.5332 2.1961 2.1961 3.3754 3.3754 3.7265 3.7265 3.8435 3.8435 4.0433 4.0433 6.1518 6.1518 6.7390 6.7390 7.0738 7.0738 7.5592 7.5592 8.0452 8.0452 8.7545 8.7545 9.3011 9.3011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5066-0.5282 ( 13232 PWs) bands (ev): -47.5233 -47.5233 -47.5233 -47.5233 -47.5216 -47.5216 -47.5216 -47.5216 -19.5744 -19.5744 -19.5744 -19.5744 -19.5664 -19.5664 -19.5664 -19.5664 -19.4042 -19.4042 -19.4042 -19.4042 -19.3940 -19.3940 -19.3940 -19.3940 -19.3879 -19.3879 -19.3879 -19.3879 -19.3769 -19.3769 -19.3769 -19.3769 -3.9314 -3.9314 -3.9314 -3.9314 -0.0198 -0.0198 -0.0198 -0.0198 0.1812 0.1812 0.1812 0.1812 0.3720 0.3720 0.3720 0.3720 0.6009 0.6009 0.6009 0.6009 0.8245 0.8245 0.8245 0.8245 1.5025 1.5025 1.5025 1.5025 3.7261 3.7261 3.7261 3.7261 4.3429 4.3429 4.3429 4.3429 5.7451 5.7451 5.7451 5.7451 6.8479 6.8479 6.8479 6.8479 9.5646 9.5646 9.5646 9.5646 10.4020 10.4020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0407-0.0000 ( 13233 PWs) bands (ev): -47.5241 -47.5241 -47.5228 -47.5228 -47.5217 -47.5217 -47.5212 -47.5212 -19.5767 -19.5767 -19.5743 -19.5743 -19.5695 -19.5695 -19.5598 -19.5598 -19.4036 -19.4036 -19.4022 -19.4022 -19.3996 -19.3996 -19.3946 -19.3946 -19.3880 -19.3880 -19.3838 -19.3838 -19.3793 -19.3793 -19.3753 -19.3753 -4.3929 -4.3929 -3.5877 -3.5877 -0.6856 -0.6856 -0.2500 -0.2500 -0.1264 -0.1264 0.1280 0.1280 0.1614 0.1614 0.5870 0.5870 0.6971 0.6971 1.0028 1.0028 1.1565 1.1565 1.2925 1.2925 1.8853 1.8853 3.0622 3.0622 3.3617 3.3617 3.5255 3.5255 3.8124 3.8124 4.3387 4.3387 5.4523 5.4523 6.0324 6.0324 6.9959 6.9959 8.3117 8.3117 8.4393 8.4393 8.5778 8.5778 8.8244 8.8244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0407 0.2641 ( 13253 PWs) bands (ev): -47.5239 -47.5239 -47.5229 -47.5229 -47.5217 -47.5217 -47.5213 -47.5213 -19.5762 -19.5762 -19.5740 -19.5740 -19.5691 -19.5691 -19.5616 -19.5616 -19.4048 -19.4048 -19.4034 -19.4034 -19.3978 -19.3978 -19.3927 -19.3927 -19.3883 -19.3883 -19.3845 -19.3845 -19.3795 -19.3795 -19.3756 -19.3756 -4.2628 -4.2628 -3.6844 -3.6844 -0.4473 -0.4473 -0.1355 -0.1355 -0.0303 -0.0303 0.1735 0.1735 0.2253 0.2253 0.5996 0.5996 0.6672 0.6672 0.8116 0.8116 0.9786 0.9786 1.1070 1.1070 1.7241 1.7241 2.5496 2.5496 3.1279 3.1279 3.6433 3.6433 3.8134 3.8134 4.2652 4.2652 5.9663 5.9663 6.5966 6.5966 6.9846 6.9846 7.6805 7.6805 8.3828 8.3828 8.4519 8.4519 9.0939 9.0939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0407-0.5282 ( 13244 PWs) bands (ev): -47.5234 -47.5234 -47.5234 -47.5234 -47.5215 -47.5215 -47.5215 -47.5215 -19.5749 -19.5749 -19.5749 -19.5749 -19.5658 -19.5658 -19.5657 -19.5657 -19.4053 -19.4053 -19.4049 -19.4049 -19.3934 -19.3934 -19.3922 -19.3922 -19.3893 -19.3893 -19.3867 -19.3867 -19.3778 -19.3778 -19.3768 -19.3768 -3.9582 -3.9582 -3.9581 -3.9581 -0.0220 -0.0220 -0.0139 -0.0139 0.1838 0.1838 0.1858 0.1858 0.3939 0.3939 0.4159 0.4159 0.5968 0.5968 0.6088 0.6088 0.8230 0.8230 0.8247 0.8247 1.7101 1.7101 1.7166 1.7166 3.5265 3.5265 3.5626 3.5626 3.9446 3.9446 3.9888 3.9888 6.3597 6.3597 6.4172 6.4172 7.3003 7.3003 7.3636 7.3636 8.2618 8.2618 8.2827 8.2827 9.9039 9.9075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2939-0.0000 ( 13241 PWs) bands (ev): -47.5240 -47.5240 -47.5227 -47.5227 -47.5222 -47.5222 -47.5209 -47.5209 -19.5782 -19.5782 -19.5710 -19.5710 -19.5703 -19.5703 -19.5611 -19.5611 -19.4041 -19.4041 -19.4011 -19.4011 -19.3995 -19.3995 -19.3959 -19.3959 -19.3867 -19.3867 -19.3828 -19.3828 -19.3819 -19.3819 -19.3746 -19.3746 -4.2187 -4.2187 -3.8002 -3.8002 -0.6538 -0.6538 -0.1860 -0.1860 -0.1078 -0.1078 0.1591 0.1591 0.2174 0.2174 0.6255 0.6255 0.7056 0.7056 1.0034 1.0034 1.1770 1.1770 1.2969 1.2969 2.0201 2.0201 2.4737 2.4737 2.6932 2.6932 3.2789 3.2789 4.1954 4.1954 4.5041 4.5041 5.7202 5.7202 7.0163 7.0163 7.5636 7.5636 7.6866 7.6866 7.9135 7.9135 8.8378 8.8378 8.9809 8.9809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2939 0.2641 ( 13228 PWs) bands (ev): -47.5238 -47.5238 -47.5229 -47.5229 -47.5220 -47.5220 -47.5211 -47.5211 -19.5771 -19.5771 -19.5716 -19.5716 -19.5696 -19.5696 -19.5627 -19.5627 -19.4047 -19.4047 -19.4025 -19.4025 -19.3975 -19.3975 -19.3938 -19.3938 -19.3880 -19.3880 -19.3851 -19.3851 -19.3799 -19.3799 -19.3748 -19.3748 -4.1229 -4.1229 -3.8196 -3.8196 -0.4126 -0.4126 -0.0801 -0.0801 -0.0373 -0.0373 0.1753 0.1753 0.2382 0.2382 0.5959 0.5959 0.6690 0.6690 0.8118 0.8118 0.9936 0.9936 1.0976 1.0976 1.6223 1.6223 2.3099 2.3099 2.8051 2.8051 3.7732 3.7732 3.9479 3.9479 4.1357 4.1357 6.7401 6.7401 6.9902 6.9902 7.1453 7.1453 7.3773 7.3773 7.5885 7.5885 8.4439 8.4439 9.2333 9.2333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2939-0.5282 ( 13238 PWs) bands (ev): -47.5233 -47.5233 -47.5233 -47.5233 -47.5216 -47.5216 -47.5216 -47.5216 -19.5745 -19.5745 -19.5745 -19.5745 -19.5663 -19.5663 -19.5663 -19.5663 -19.4043 -19.4043 -19.4043 -19.4043 -19.3941 -19.3941 -19.3941 -19.3941 -19.3878 -19.3878 -19.3878 -19.3878 -19.3769 -19.3769 -19.3769 -19.3769 -3.9323 -3.9323 -3.9323 -3.9323 -0.0197 -0.0197 -0.0197 -0.0197 0.1795 0.1795 0.1795 0.1795 0.3747 0.3747 0.3747 0.3747 0.5993 0.5993 0.5993 0.5993 0.8208 0.8208 0.8208 0.8208 1.5942 1.5942 1.5942 1.5942 3.4159 3.4159 3.4159 3.4159 4.2687 4.2687 4.2687 4.2687 6.2980 6.2980 6.2980 6.2980 7.1150 7.1150 7.1150 7.1150 8.8089 8.8089 8.8089 8.8089 10.0730 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4659 0.0000 ( 13270 PWs) bands (ev): -47.5237 -47.5237 -47.5232 -47.5232 -47.5221 -47.5221 -47.5209 -47.5209 -19.5785 -19.5785 -19.5719 -19.5719 -19.5668 -19.5668 -19.5636 -19.5636 -19.4047 -19.4047 -19.4005 -19.4005 -19.3974 -19.3974 -19.3965 -19.3965 -19.3896 -19.3896 -19.3835 -19.3835 -19.3799 -19.3799 -19.3747 -19.3747 -4.2746 -4.2746 -3.6642 -3.6642 -0.6889 -0.6889 -0.2190 -0.2190 -0.1230 -0.1230 0.1419 0.1419 0.2061 0.2061 0.6497 0.6497 0.7108 0.7108 0.9995 0.9995 1.1893 1.1893 1.2960 1.2960 1.5841 1.5841 2.1985 2.1985 3.2880 3.2880 3.5321 3.5321 4.1734 4.1734 4.3787 4.3787 5.6754 5.6754 7.1630 7.1630 7.2553 7.2553 7.5221 7.5221 7.8682 7.8682 8.5000 8.5000 8.8748 8.8748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4659 0.2641 ( 13243 PWs) bands (ev): -47.5235 -47.5235 -47.5232 -47.5232 -47.5220 -47.5220 -47.5211 -47.5211 -19.5771 -19.5771 -19.5721 -19.5721 -19.5673 -19.5673 -19.5647 -19.5647 -19.4046 -19.4046 -19.4019 -19.4019 -19.3962 -19.3962 -19.3949 -19.3949 -19.3905 -19.3905 -19.3841 -19.3841 -19.3792 -19.3792 -19.3751 -19.3751 -4.1642 -4.1642 -3.7238 -3.7238 -0.4444 -0.4444 -0.1044 -0.1044 -0.0314 -0.0314 0.1889 0.1889 0.2385 0.2385 0.6319 0.6319 0.6801 0.6801 0.8097 0.8097 1.0013 1.0013 1.0961 1.0961 1.5725 1.5725 2.3257 2.3257 2.7658 2.7658 3.1579 3.1579 4.0373 4.0373 4.1723 4.1723 6.3997 6.3997 6.7734 6.7734 7.3446 7.3446 7.6513 7.6513 8.8716 8.8716 8.9767 8.9767 9.4962 9.4962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4659-0.5282 ( 13274 PWs) bands (ev): -47.5233 -47.5233 -47.5233 -47.5233 -47.5216 -47.5216 -47.5216 -47.5216 -19.5741 -19.5741 -19.5740 -19.5740 -19.5670 -19.5670 -19.5669 -19.5669 -19.4046 -19.4046 -19.4029 -19.4029 -19.3960 -19.3960 -19.3925 -19.3925 -19.3894 -19.3894 -19.3879 -19.3879 -19.3768 -19.3768 -19.3765 -19.3765 -3.9192 -3.9192 -3.9191 -3.9191 -0.0043 -0.0043 0.0014 0.0014 0.1832 0.1832 0.1863 0.1863 0.4053 0.4053 0.4234 0.4234 0.5925 0.5925 0.6041 0.6041 0.8180 0.8180 0.8247 0.8247 1.6832 1.6832 1.6854 1.6854 3.1806 3.1806 3.2009 3.2009 3.5970 3.5970 3.6245 3.6245 6.8045 6.8045 6.8673 6.8673 7.5196 7.5196 7.5827 7.5827 9.6001 9.6001 9.6067 9.6067 10.1738 10.1742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2126 0.0000 ( 13287 PWs) bands (ev): -47.5239 -47.5239 -47.5231 -47.5231 -47.5217 -47.5217 -47.5211 -47.5211 -19.5775 -19.5775 -19.5737 -19.5737 -19.5681 -19.5681 -19.5614 -19.5614 -19.4046 -19.4046 -19.4012 -19.4012 -19.3983 -19.3983 -19.3936 -19.3936 -19.3917 -19.3917 -19.3838 -19.3838 -19.3778 -19.3778 -19.3759 -19.3759 -4.4161 -4.4161 -3.4791 -3.4791 -0.7371 -0.7371 -0.2952 -0.2952 -0.1301 -0.1301 0.0984 0.0984 0.1752 0.1752 0.6031 0.6031 0.7017 0.7017 0.9992 0.9992 1.1679 1.1679 1.2917 1.2917 1.5822 1.5822 2.7059 2.7059 3.7395 3.7395 3.8202 3.8202 4.0406 4.0406 4.1203 4.1203 5.6587 5.6587 6.2298 6.2298 6.4969 6.4969 7.6399 7.6399 8.1978 8.1978 8.6816 8.6816 8.7886 8.7886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2126 0.2641 ( 13264 PWs) bands (ev): -47.5237 -47.5237 -47.5232 -47.5232 -47.5217 -47.5217 -47.5213 -47.5213 -19.5763 -19.5763 -19.5739 -19.5739 -19.5680 -19.5680 -19.5630 -19.5630 -19.4047 -19.4047 -19.4029 -19.4029 -19.3966 -19.3966 -19.3936 -19.3936 -19.3904 -19.3904 -19.3839 -19.3839 -19.3783 -19.3783 -19.3762 -19.3762 -4.2792 -4.2792 -3.6130 -3.6130 -0.4819 -0.4819 -0.1432 -0.1432 -0.0269 -0.0269 0.1929 0.1929 0.2125 0.2125 0.6223 0.6223 0.6747 0.6747 0.8148 0.8148 0.9861 0.9861 1.1078 1.1078 1.6895 1.6895 2.7079 2.7079 2.7966 2.7966 3.3702 3.3702 3.5921 3.5921 4.2277 4.2277 6.4565 6.4565 6.6808 6.6808 7.2659 7.2659 7.4526 7.4526 8.1851 8.1851 8.3898 8.3898 9.7456 9.7456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2126-0.5282 ( 13256 PWs) bands (ev): -47.5233 -47.5233 -47.5233 -47.5233 -47.5216 -47.5216 -47.5216 -47.5216 -19.5747 -19.5747 -19.5745 -19.5745 -19.5663 -19.5663 -19.5661 -19.5661 -19.4056 -19.4056 -19.4037 -19.4037 -19.3941 -19.3941 -19.3920 -19.3920 -19.3890 -19.3890 -19.3881 -19.3881 -19.3775 -19.3775 -19.3764 -19.3764 -3.9453 -3.9453 -3.9452 -3.9452 -0.0094 -0.0094 0.0036 0.0036 0.1886 0.1886 0.1911 0.1911 0.4235 0.4235 0.4651 0.4651 0.5931 0.5931 0.6117 0.6117 0.8200 0.8200 0.8285 0.8285 1.9307 1.9307 1.9588 1.9588 2.7551 2.7551 2.8040 2.8040 3.8161 3.8161 3.8557 3.8557 6.6839 6.6839 6.7423 6.7423 7.9011 7.9011 7.9088 7.9088 8.6039 8.6039 8.6618 8.6618 10.2316 10.2317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0813 0.0000 ( 13238 PWs) bands (ev): -47.5238 -47.5238 -47.5232 -47.5232 -47.5217 -47.5217 -47.5211 -47.5211 -19.5773 -19.5773 -19.5744 -19.5744 -19.5666 -19.5666 -19.5622 -19.5622 -19.4028 -19.4028 -19.4027 -19.4027 -19.3980 -19.3980 -19.3970 -19.3970 -19.3867 -19.3867 -19.3851 -19.3851 -19.3775 -19.3775 -19.3767 -19.3767 -4.2048 -4.2048 -3.8175 -3.8175 -0.6540 -0.6540 -0.1954 -0.1954 -0.1064 -0.1064 0.1516 0.1516 0.2236 0.2236 0.6311 0.6311 0.7086 0.7086 1.0035 1.0035 1.1803 1.1803 1.2976 1.2976 1.9653 1.9653 2.4126 2.4126 3.1091 3.1091 3.3605 3.3605 3.7218 3.7218 4.3961 4.3961 5.7831 5.7831 6.7431 6.7431 7.6818 7.6818 8.3590 8.3590 8.5008 8.5008 8.7484 8.7484 9.0601 9.0602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0813 0.2641 ( 13238 PWs) bands (ev): -47.5236 -47.5236 -47.5232 -47.5232 -47.5217 -47.5217 -47.5213 -47.5213 -19.5764 -19.5764 -19.5739 -19.5739 -19.5671 -19.5671 -19.5636 -19.5636 -19.4045 -19.4045 -19.4026 -19.4026 -19.3964 -19.3964 -19.3949 -19.3949 -19.3885 -19.3885 -19.3849 -19.3849 -19.3790 -19.3790 -19.3755 -19.3755 -4.1121 -4.1121 -3.8312 -3.8312 -0.4127 -0.4127 -0.0849 -0.0849 -0.0370 -0.0370 0.1770 0.1770 0.2353 0.2353 0.6031 0.6031 0.6677 0.6677 0.8123 0.8123 1.0008 1.0008 1.0968 1.0968 1.5332 1.5332 2.1961 2.1961 3.3754 3.3754 3.7265 3.7265 3.8435 3.8435 4.0433 4.0433 6.1518 6.1518 6.7390 6.7390 7.0738 7.0738 7.5592 7.5592 8.0452 8.0452 8.7545 8.7545 9.3011 9.3012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0813-0.5282 ( 13232 PWs) bands (ev): -47.5233 -47.5233 -47.5233 -47.5233 -47.5216 -47.5216 -47.5216 -47.5216 -19.5744 -19.5744 -19.5744 -19.5744 -19.5664 -19.5664 -19.5664 -19.5664 -19.4042 -19.4042 -19.4042 -19.4042 -19.3940 -19.3940 -19.3940 -19.3940 -19.3879 -19.3879 -19.3879 -19.3879 -19.3769 -19.3769 -19.3769 -19.3769 -3.9314 -3.9314 -3.9314 -3.9314 -0.0198 -0.0198 -0.0198 -0.0198 0.1812 0.1812 0.1812 0.1812 0.3720 0.3720 0.3720 0.3720 0.6009 0.6009 0.6009 0.6009 0.8245 0.8245 0.8245 0.8245 1.5025 1.5025 1.5025 1.5025 3.7261 3.7261 3.7261 3.7261 4.3429 4.3429 4.3429 4.3429 5.7450 5.7450 5.7450 5.7450 6.8479 6.8479 6.8479 6.8479 9.5646 9.5646 9.5646 9.5646 10.4019 10.4020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1720 0.0000 ( 13270 PWs) bands (ev): -47.5237 -47.5237 -47.5232 -47.5232 -47.5221 -47.5221 -47.5209 -47.5209 -19.5785 -19.5785 -19.5719 -19.5719 -19.5668 -19.5668 -19.5636 -19.5636 -19.4047 -19.4047 -19.4005 -19.4005 -19.3974 -19.3974 -19.3965 -19.3965 -19.3896 -19.3896 -19.3835 -19.3835 -19.3799 -19.3799 -19.3747 -19.3747 -4.2746 -4.2746 -3.6642 -3.6642 -0.6889 -0.6889 -0.2190 -0.2190 -0.1230 -0.1230 0.1419 0.1419 0.2061 0.2061 0.6497 0.6497 0.7108 0.7108 0.9995 0.9995 1.1893 1.1893 1.2960 1.2960 1.5841 1.5841 2.1985 2.1985 3.2880 3.2880 3.5321 3.5321 4.1734 4.1734 4.3787 4.3787 5.6754 5.6754 7.1630 7.1630 7.2553 7.2553 7.5221 7.5221 7.8682 7.8682 8.5000 8.5000 8.8748 8.8748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1720 0.2641 ( 13243 PWs) bands (ev): -47.5235 -47.5235 -47.5232 -47.5232 -47.5220 -47.5220 -47.5211 -47.5211 -19.5771 -19.5771 -19.5721 -19.5721 -19.5673 -19.5673 -19.5648 -19.5648 -19.4046 -19.4046 -19.4019 -19.4019 -19.3962 -19.3962 -19.3949 -19.3949 -19.3905 -19.3905 -19.3841 -19.3841 -19.3792 -19.3792 -19.3751 -19.3751 -4.1642 -4.1642 -3.7238 -3.7238 -0.4444 -0.4444 -0.1044 -0.1044 -0.0314 -0.0314 0.1889 0.1889 0.2385 0.2385 0.6319 0.6319 0.6801 0.6801 0.8097 0.8097 1.0013 1.0013 1.0961 1.0961 1.5725 1.5725 2.3257 2.3257 2.7658 2.7658 3.1579 3.1579 4.0373 4.0373 4.1723 4.1723 6.3997 6.3997 6.7734 6.7734 7.3446 7.3446 7.6513 7.6513 8.8716 8.8716 8.9767 8.9767 9.4962 9.4962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1720-0.5282 ( 13274 PWs) bands (ev): -47.5233 -47.5233 -47.5233 -47.5233 -47.5216 -47.5216 -47.5216 -47.5216 -19.5741 -19.5741 -19.5740 -19.5740 -19.5670 -19.5670 -19.5669 -19.5669 -19.4046 -19.4046 -19.4029 -19.4029 -19.3960 -19.3960 -19.3925 -19.3925 -19.3894 -19.3894 -19.3879 -19.3879 -19.3768 -19.3768 -19.3765 -19.3765 -3.9192 -3.9192 -3.9191 -3.9191 -0.0043 -0.0043 0.0014 0.0014 0.1832 0.1832 0.1863 0.1863 0.4053 0.4053 0.4234 0.4234 0.5925 0.5925 0.6041 0.6041 0.8180 0.8180 0.8247 0.8247 1.6832 1.6832 1.6854 1.6854 3.1806 3.1806 3.2009 3.2009 3.5970 3.5970 3.6245 3.6245 6.8045 6.8045 6.8673 6.8673 7.5196 7.5196 7.5827 7.5827 9.6001 9.6001 9.6067 9.6067 10.1738 10.1738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5879 0.0000 ( 13270 PWs) bands (ev): -47.5235 -47.5235 -47.5231 -47.5231 -47.5225 -47.5225 -47.5207 -47.5207 -19.5792 -19.5792 -19.5682 -19.5682 -19.5679 -19.5679 -19.5658 -19.5658 -19.4052 -19.4052 -19.3996 -19.3996 -19.3968 -19.3968 -19.3953 -19.3953 -19.3922 -19.3922 -19.3821 -19.3821 -19.3819 -19.3819 -19.3737 -19.3737 -4.3191 -4.3191 -3.5292 -3.5292 -0.7413 -0.7413 -0.2610 -0.2610 -0.1294 -0.1294 0.1096 0.1096 0.2212 0.2212 0.6789 0.6789 0.7155 0.7155 0.9956 0.9956 1.1970 1.1970 1.2905 1.2905 1.4515 1.4515 1.7715 1.7715 3.7042 3.7042 3.9923 3.9923 4.0041 4.0041 4.6605 4.6605 5.2752 5.2752 6.3913 6.3913 7.0782 7.0782 7.3344 7.3344 8.2773 8.2773 9.1219 9.1219 9.6751 9.6751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5879 0.2641 ( 13250 PWs) bands (ev): -47.5234 -47.5234 -47.5231 -47.5231 -47.5223 -47.5223 -47.5210 -47.5210 -19.5775 -19.5775 -19.5698 -19.5698 -19.5678 -19.5678 -19.5664 -19.5664 -19.4044 -19.4044 -19.4013 -19.4013 -19.3958 -19.3958 -19.3950 -19.3950 -19.3922 -19.3922 -19.3837 -19.3837 -19.3795 -19.3795 -19.3746 -19.3746 -4.1969 -4.1969 -3.6334 -3.6334 -0.4799 -0.4799 -0.1155 -0.1155 -0.0263 -0.0263 0.1950 0.1950 0.2434 0.2434 0.6553 0.6553 0.7005 0.7005 0.8104 0.8104 0.9971 0.9971 1.0931 1.0931 1.5863 1.5863 2.1610 2.1610 2.9731 2.9731 3.1156 3.1156 3.3054 3.3054 4.0306 4.0306 6.6697 6.6697 7.4065 7.4065 7.5327 7.5327 8.1032 8.1032 8.3472 8.3472 9.4890 9.4890 9.6963 9.6963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5879-0.5282 ( 13312 PWs) bands (ev): -47.5233 -47.5233 -47.5233 -47.5233 -47.5216 -47.5216 -47.5216 -47.5216 -19.5736 -19.5736 -19.5736 -19.5736 -19.5676 -19.5676 -19.5676 -19.5676 -19.4034 -19.4034 -19.4034 -19.4034 -19.3947 -19.3947 -19.3947 -19.3947 -19.3890 -19.3890 -19.3890 -19.3890 -19.3764 -19.3764 -19.3764 -19.3764 -3.9068 -3.9068 -3.9068 -3.9068 0.0144 0.0144 0.0144 0.0144 0.1885 0.1885 0.1885 0.1885 0.4615 0.4615 0.4615 0.4615 0.5985 0.5985 0.5985 0.5985 0.8165 0.8165 0.8165 0.8165 2.0327 2.0327 2.0327 2.0327 2.6939 2.6939 2.6939 2.6939 3.0267 3.0267 3.0267 3.0267 7.8940 7.8940 7.8940 7.8940 8.2925 8.2925 8.2925 8.2925 9.6358 9.6358 9.6358 9.6358 10.0989 10.0989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.9369 ev ! total energy = -597.93461067 Ry Harris-Foulkes estimate = -597.93461067 Ry estimated scf accuracy < 8.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -399.62247378 Ry hartree contribution = 230.07141926 Ry xc contribution = -128.41591755 Ry ewald contribution = -299.96763860 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Na2AgSb.save init_run : 3.92s CPU 4.10s WALL ( 1 calls) electrons : 105.58s CPU 107.55s WALL ( 1 calls) Called by init_run: wfcinit : 3.46s CPU 3.52s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 90.53s CPU 91.27s WALL ( 9 calls) sum_band : 13.89s CPU 14.54s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.06s CPU 0.06s WALL ( 9 calls) newd : 1.12s CPU 1.74s WALL ( 9 calls) mix_rho : 0.06s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.39s CPU 0.41s WALL ( 570 calls) cegterg : 85.50s CPU 86.11s WALL ( 270 calls) Called by sum_band: sum_band:bec : 1.36s CPU 1.36s WALL ( 270 calls) addusdens : 0.76s CPU 1.30s WALL ( 9 calls) Called by *egterg: h_psi : 57.49s CPU 57.98s WALL ( 1266 calls) s_psi : 5.08s CPU 5.08s WALL ( 1266 calls) g_psi : 0.15s CPU 0.16s WALL ( 966 calls) cdiaghg : 12.67s CPU 12.77s WALL ( 1206 calls) cegterg:over : 4.16s CPU 4.08s WALL ( 966 calls) cegterg:upda : 3.67s CPU 3.69s WALL ( 966 calls) cegterg:last : 1.33s CPU 1.34s WALL ( 270 calls) cdiaghg:chol : 0.68s CPU 0.75s WALL ( 1206 calls) cdiaghg:inve : 0.48s CPU 0.52s WALL ( 1206 calls) cdiaghg:para : 0.88s CPU 0.90s WALL ( 2412 calls) Called by h_psi: h_psi:vloc : 49.81s CPU 50.32s WALL ( 1266 calls) h_psi:vnl : 7.42s CPU 7.36s WALL ( 1266 calls) add_vuspsi : 3.65s CPU 3.70s WALL ( 1266 calls) General routines calbec : 5.07s CPU 4.95s WALL ( 1536 calls) fft : 0.14s CPU 0.17s WALL ( 273 calls) ffts : 0.03s CPU 0.03s WALL ( 72 calls) fftw : 55.86s CPU 56.47s WALL ( 278432 calls) interpolate : 0.06s CPU 0.06s WALL ( 72 calls) Parallel routines fft_scatter : 17.53s CPU 18.00s WALL ( 278777 calls) PWSCF : 1m56.32s CPU 2m 1.49s WALL This run was terminated on: 19:15:46 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=