Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 20:32:19 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 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 105 66 19 5031 2518 381 Max 106 67 20 5036 2533 387 Sum 3815 2397 685 181221 90977 13827 bravais-lattice index = 14 lattice parameter (alat) = 10.7531 a.u. unit-cell volume = 1229.1084 (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 = 424.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.753076 celldm(2)= 1.000000 celldm(3)= 1.012252 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.215199 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.215199 0.976570 0.000000 ) a(3) = ( 0.000000 0.000000 1.012252 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.220362 -0.000000 ) b(2) = ( 0.000000 1.023992 -0.000000 ) b(3) = ( 0.000000 0.000000 0.987896 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 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. # 3 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Na 9.00 22.98980 Na( 1.00) Au 11.00 196.96660 Au( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5061260 ) 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 ) ( 0.5061260 ) 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 0.2469741), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.4939482), wk = 0.0156250 k( 4) = ( 0.0000000 0.2559980 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2559980 0.2469741), wk = 0.0625000 k( 6) = ( 0.0000000 0.2559980 -0.4939482), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5119960 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5119960 0.2469741), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5119960 -0.4939482), wk = 0.0156250 k( 10) = ( 0.2500000 0.0550905 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0550905 0.2469741), wk = 0.0625000 k( 12) = ( 0.2500000 0.0550905 -0.4939482), wk = 0.0312500 k( 13) = ( 0.2500000 0.3110885 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.3110885 0.2469741), wk = 0.0625000 k( 15) = ( 0.2500000 0.3110885 -0.4939482), wk = 0.0312500 k( 16) = ( 0.2500000 -0.4569054 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4569054 0.2469741), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4569054 -0.4939482), wk = 0.0312500 k( 19) = ( 0.2500000 -0.2009075 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.2009075 0.2469741), wk = 0.0625000 k( 21) = ( 0.2500000 -0.2009075 -0.4939482), wk = 0.0312500 k( 22) = ( -0.5000000 -0.1101811 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.1101811 0.2469741), wk = 0.0312500 k( 24) = ( -0.5000000 -0.1101811 -0.4939482), wk = 0.0156250 k( 25) = ( -0.5000000 0.1458169 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.1458169 0.2469741), wk = 0.0625000 k( 27) = ( -0.5000000 0.1458169 -0.4939482), wk = 0.0312500 k( 28) = ( -0.5000000 -0.6221770 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.6221770 0.2469741), wk = 0.0312500 k( 30) = ( -0.5000000 -0.6221770 -0.4939482), 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: 181221 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 90977 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.81 Mb ( 648, 82) NL pseudopotentials 0.75 Mb ( 324, 152) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.04 Mb ( 5034) G-vector shells 0.02 Mb ( 2499) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.24 Mb ( 648, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.38 Mb ( 152, 2, 82) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 67.97416, renormalised to 68.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 65.9 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.92E-04, avg # of iterations = 2.4 total cpu time spent up to now is 23.3 secs total energy = -600.41892204 Ry Harris-Foulkes estimate = -600.80163824 Ry estimated scf accuracy < 0.50764918 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-04, avg # of iterations = 3.4 total cpu time spent up to now is 34.5 secs total energy = -600.46726233 Ry Harris-Foulkes estimate = -600.96540124 Ry estimated scf accuracy < 1.09648086 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-04, avg # of iterations = 2.1 total cpu time spent up to now is 43.9 secs total energy = -600.67733526 Ry Harris-Foulkes estimate = -600.68078692 Ry estimated scf accuracy < 0.00778132 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 5.9 total cpu time spent up to now is 58.6 secs total energy = -600.68237887 Ry Harris-Foulkes estimate = -600.68290013 Ry estimated scf accuracy < 0.00128013 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-06, avg # of iterations = 2.9 total cpu time spent up to now is 67.9 secs total energy = -600.68253740 Ry Harris-Foulkes estimate = -600.68255182 Ry estimated scf accuracy < 0.00004567 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-08, avg # of iterations = 4.0 total cpu time spent up to now is 79.2 secs total energy = -600.68255560 Ry Harris-Foulkes estimate = -600.68255587 Ry estimated scf accuracy < 0.00000158 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-09, avg # of iterations = 3.2 total cpu time spent up to now is 90.2 secs total energy = -600.68255613 Ry Harris-Foulkes estimate = -600.68255627 Ry estimated scf accuracy < 0.00000045 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-10, avg # of iterations = 2.0 total cpu time spent up to now is 98.9 secs total energy = -600.68255620 Ry Harris-Foulkes estimate = -600.68255620 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-11, avg # of iterations = 4.0 total cpu time spent up to now is 110.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11353 PWs) bands (ev): -46.2856 -46.2856 -46.2825 -46.2825 -46.2812 -46.2812 -46.2803 -46.2803 -18.3428 -18.3428 -18.3391 -18.3391 -18.3370 -18.3370 -18.3155 -18.3155 -18.1713 -18.1713 -18.1702 -18.1702 -18.1671 -18.1671 -18.1565 -18.1565 -18.1543 -18.1543 -18.1388 -18.1388 -18.1378 -18.1378 -18.1323 -18.1323 -5.1942 -5.1942 -3.9279 -3.9279 -0.2871 -0.2871 0.2802 0.2802 0.5245 0.5245 0.9514 0.9514 1.0126 1.0126 1.9233 1.9233 2.1234 2.1234 2.2665 2.2665 2.7349 2.7349 2.8984 2.8984 3.2924 3.2924 4.5565 4.5565 4.6132 4.6132 4.8105 4.8105 5.2465 5.2465 5.4933 5.4933 6.1053 6.1053 6.6104 6.6104 7.2390 7.2390 8.9413 8.9413 9.8604 9.8604 10.5787 10.5787 11.6194 11.6195 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 0.0002 0.0002 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 0.2470 ( 11374 PWs) bands (ev): -46.2852 -46.2852 -46.2830 -46.2830 -46.2811 -46.2811 -46.2805 -46.2805 -18.3426 -18.3426 -18.3401 -18.3401 -18.3338 -18.3338 -18.3185 -18.3185 -18.1738 -18.1738 -18.1707 -18.1707 -18.1653 -18.1653 -18.1545 -18.1545 -18.1514 -18.1514 -18.1431 -18.1431 -18.1367 -18.1367 -18.1328 -18.1328 -5.0266 -5.0266 -4.1375 -4.1375 0.0366 0.0366 0.4836 0.4836 0.6685 0.6685 1.0280 1.0280 1.1807 1.1807 1.9231 1.9231 1.9560 1.9560 2.2632 2.2632 2.4484 2.4484 2.6720 2.6720 2.9799 2.9799 3.5533 3.5533 4.4100 4.4100 4.5535 4.5535 4.8943 4.8943 5.4390 5.4390 6.9849 6.9849 7.7397 7.7397 8.1183 8.1183 9.5082 9.5082 9.7175 9.7175 10.1922 10.1922 10.7669 10.7669 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 0.0000-0.4939 ( 11396 PWs) bands (ev): -46.2841 -46.2841 -46.2841 -46.2841 -46.2808 -46.2808 -46.2808 -46.2808 -18.3418 -18.3418 -18.3418 -18.3418 -18.3260 -18.3260 -18.3260 -18.3260 -18.1743 -18.1743 -18.1743 -18.1743 -18.1559 -18.1559 -18.1559 -18.1559 -18.1497 -18.1497 -18.1497 -18.1497 -18.1343 -18.1343 -18.1343 -18.1343 -4.6021 -4.6021 -4.6021 -4.6021 0.6113 0.6113 0.6113 0.6113 0.9985 0.9985 0.9985 0.9985 1.6850 1.6850 1.6850 1.6850 1.9582 1.9582 1.9582 1.9582 2.2307 2.2307 2.2307 2.2307 2.6445 2.6445 2.6445 2.6445 4.2823 4.2823 4.2823 4.2823 5.2477 5.2477 5.2477 5.2477 8.0743 8.0743 8.0743 8.0743 9.2640 9.2640 9.2640 9.2640 10.1824 10.1824 10.1826 10.1828 10.4371 10.4371 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 0.2560-0.0000 ( 11375 PWs) bands (ev): -46.2852 -46.2852 -46.2830 -46.2830 -46.2812 -46.2812 -46.2803 -46.2803 -18.3434 -18.3434 -18.3398 -18.3398 -18.3335 -18.3335 -18.3182 -18.3182 -18.1724 -18.1724 -18.1710 -18.1710 -18.1638 -18.1638 -18.1592 -18.1592 -18.1507 -18.1507 -18.1410 -18.1410 -18.1371 -18.1371 -18.1335 -18.1335 -5.0974 -5.0974 -4.0556 -4.0556 -0.2251 -0.2251 0.3438 0.3438 0.5466 0.5466 1.0012 1.0012 1.0739 1.0739 1.9188 1.9188 2.1315 2.1315 2.2737 2.2737 2.7548 2.7548 2.8775 2.8775 3.2866 3.2866 3.8677 3.8677 4.2617 4.2617 4.3670 4.3670 5.1589 5.1589 5.6485 5.6485 6.4378 6.4378 7.2315 7.2315 8.4489 8.4489 9.2327 9.2327 9.9136 9.9136 10.0693 10.0693 10.8887 10.8887 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 0.2560 0.2470 ( 11366 PWs) bands (ev): -46.2848 -46.2848 -46.2832 -46.2832 -46.2812 -46.2812 -46.2805 -46.2805 -18.3427 -18.3427 -18.3393 -18.3393 -18.3326 -18.3326 -18.3209 -18.3209 -18.1737 -18.1737 -18.1704 -18.1704 -18.1637 -18.1637 -18.1564 -18.1564 -18.1498 -18.1498 -18.1443 -18.1443 -18.1368 -18.1368 -18.1331 -18.1331 -4.9455 -4.9455 -4.2067 -4.2067 0.0710 0.0710 0.5005 0.5005 0.6651 0.6651 1.0308 1.0308 1.2102 1.2102 1.8094 1.8094 1.9845 1.9845 2.2571 2.2571 2.4165 2.4165 2.6527 2.6527 2.9473 2.9473 3.3380 3.3380 4.3096 4.3096 4.6558 4.6558 5.0860 5.0860 5.2757 5.2757 7.1923 7.1923 7.9420 7.9420 8.2236 8.2236 8.9475 8.9475 9.8850 9.8850 10.1101 10.1101 10.6436 10.6436 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 0.2560-0.4939 ( 11380 PWs) bands (ev): -46.2840 -46.2840 -46.2840 -46.2840 -46.2809 -46.2809 -46.2809 -46.2809 -18.3409 -18.3409 -18.3407 -18.3407 -18.3274 -18.3274 -18.3273 -18.3273 -18.1735 -18.1735 -18.1728 -18.1728 -18.1573 -18.1573 -18.1572 -18.1572 -18.1500 -18.1500 -18.1485 -18.1485 -18.1347 -18.1347 -18.1341 -18.1341 -4.5768 -4.5768 -4.5759 -4.5759 0.5863 0.5863 0.5964 0.5964 0.9951 0.9951 0.9963 0.9963 1.4501 1.4501 1.4515 1.4515 1.9947 1.9947 2.0447 2.0447 2.2089 2.2089 2.2832 2.2832 2.6435 2.6435 2.6459 2.6459 4.6867 4.6867 4.7153 4.7153 5.1042 5.1042 5.1597 5.1597 7.6248 7.6248 7.7875 7.7875 8.7855 8.7855 8.8812 8.8812 9.9916 9.9916 10.0884 10.0884 10.9281 10.9285 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 = 0.0000-0.5120 0.0000 ( 11366 PWs) bands (ev): -46.2846 -46.2846 -46.2837 -46.2837 -46.2811 -46.2811 -46.2803 -46.2803 -18.3437 -18.3437 -18.3401 -18.3401 -18.3288 -18.3288 -18.3227 -18.3227 -18.1727 -18.1727 -18.1715 -18.1715 -18.1621 -18.1621 -18.1593 -18.1593 -18.1480 -18.1480 -18.1435 -18.1435 -18.1368 -18.1368 -18.1347 -18.1347 -4.9718 -4.9718 -4.2103 -4.2103 -0.1796 -0.1796 0.4087 0.4087 0.5665 0.5665 1.0150 1.0150 1.2291 1.2291 1.9074 1.9074 2.1934 2.1934 2.3120 2.3120 2.7998 2.7998 2.8804 2.8804 3.1569 3.1569 3.3091 3.3091 3.9031 3.9031 4.0501 4.0501 5.1677 5.1677 5.8294 5.8294 6.8269 6.8269 7.6358 7.6358 9.3183 9.3183 9.6562 9.6562 9.9828 9.9828 10.3735 10.3735 10.5687 10.5688 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 = 0.0000-0.5120 0.2470 ( 11374 PWs) bands (ev): -46.2843 -46.2843 -46.2836 -46.2836 -46.2812 -46.2812 -46.2805 -46.2805 -18.3424 -18.3424 -18.3392 -18.3392 -18.3298 -18.3298 -18.3247 -18.3247 -18.1736 -18.1736 -18.1697 -18.1697 -18.1624 -18.1624 -18.1579 -18.1579 -18.1486 -18.1486 -18.1457 -18.1457 -18.1373 -18.1373 -18.1332 -18.1332 -4.8423 -4.8423 -4.2984 -4.2984 0.1105 0.1105 0.5409 0.5409 0.6421 0.6421 1.0377 1.0377 1.2223 1.2223 1.7015 1.7015 1.9998 1.9998 2.2544 2.2544 2.3953 2.3953 2.6413 2.6413 2.8859 2.8859 3.1795 3.1795 4.3996 4.3996 4.6352 4.6352 5.0614 5.0614 5.2456 5.2456 7.3077 7.3077 8.0593 8.0593 8.4998 8.4998 8.8773 8.8773 9.1110 9.1110 10.8368 10.8368 10.9238 10.9238 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 = 0.0000-0.5120-0.4939 ( 11368 PWs) bands (ev): -46.2838 -46.2838 -46.2838 -46.2838 -46.2810 -46.2810 -46.2810 -46.2810 -18.3395 -18.3395 -18.3395 -18.3395 -18.3289 -18.3289 -18.3289 -18.3289 -18.1718 -18.1718 -18.1718 -18.1718 -18.1587 -18.1587 -18.1587 -18.1587 -18.1488 -18.1488 -18.1488 -18.1488 -18.1346 -18.1346 -18.1346 -18.1346 -4.5500 -4.5500 -4.5500 -4.5500 0.5655 0.5655 0.5655 0.5655 0.9887 0.9887 0.9887 0.9887 1.2918 1.2918 1.2918 1.2918 2.0266 2.0266 2.0266 2.0266 2.2703 2.2703 2.2703 2.2703 2.6477 2.6477 2.6477 2.6477 4.9192 4.9192 4.9192 4.9192 5.4055 5.4055 5.4055 5.4055 7.0517 7.0517 7.0517 7.0517 8.3097 8.3097 8.3097 8.3097 11.0503 11.0503 11.0503 11.0503 11.2943 11.2943 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 0.0551-0.0000 ( 11375 PWs) bands (ev): -46.2852 -46.2852 -46.2830 -46.2830 -46.2812 -46.2812 -46.2803 -46.2803 -18.3434 -18.3434 -18.3398 -18.3398 -18.3335 -18.3335 -18.3182 -18.3182 -18.1724 -18.1724 -18.1710 -18.1710 -18.1638 -18.1638 -18.1592 -18.1592 -18.1507 -18.1507 -18.1410 -18.1410 -18.1371 -18.1371 -18.1335 -18.1335 -5.0974 -5.0974 -4.0556 -4.0556 -0.2251 -0.2251 0.3438 0.3438 0.5466 0.5466 1.0012 1.0012 1.0739 1.0739 1.9188 1.9188 2.1315 2.1315 2.2737 2.2737 2.7548 2.7548 2.8775 2.8775 3.2866 3.2866 3.8677 3.8677 4.2617 4.2617 4.3670 4.3670 5.1589 5.1589 5.6485 5.6485 6.4378 6.4378 7.2315 7.2315 8.4489 8.4489 9.2327 9.2327 9.9136 9.9136 10.0693 10.0693 10.8887 10.8887 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 0.0551 0.2470 ( 11366 PWs) bands (ev): -46.2848 -46.2848 -46.2832 -46.2832 -46.2812 -46.2812 -46.2805 -46.2805 -18.3427 -18.3427 -18.3393 -18.3393 -18.3326 -18.3326 -18.3209 -18.3209 -18.1737 -18.1737 -18.1704 -18.1704 -18.1637 -18.1637 -18.1564 -18.1564 -18.1498 -18.1498 -18.1443 -18.1443 -18.1368 -18.1368 -18.1331 -18.1331 -4.9455 -4.9455 -4.2067 -4.2067 0.0710 0.0710 0.5005 0.5005 0.6651 0.6651 1.0308 1.0308 1.2102 1.2102 1.8094 1.8094 1.9845 1.9845 2.2571 2.2571 2.4165 2.4165 2.6527 2.6527 2.9473 2.9473 3.3380 3.3380 4.3096 4.3096 4.6558 4.6558 5.0860 5.0860 5.2757 5.2757 7.1923 7.1923 7.9420 7.9420 8.2236 8.2236 8.9475 8.9475 9.8850 9.8850 10.1101 10.1101 10.6436 10.6436 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 0.0551-0.4939 ( 11380 PWs) bands (ev): -46.2840 -46.2840 -46.2840 -46.2840 -46.2809 -46.2809 -46.2809 -46.2809 -18.3409 -18.3409 -18.3407 -18.3407 -18.3274 -18.3274 -18.3273 -18.3273 -18.1735 -18.1735 -18.1728 -18.1728 -18.1573 -18.1573 -18.1572 -18.1572 -18.1500 -18.1500 -18.1485 -18.1485 -18.1347 -18.1347 -18.1341 -18.1341 -4.5768 -4.5768 -4.5759 -4.5759 0.5863 0.5863 0.5964 0.5964 0.9951 0.9951 0.9963 0.9963 1.4501 1.4501 1.4515 1.4515 1.9947 1.9947 2.0447 2.0447 2.2089 2.2089 2.2832 2.2832 2.6435 2.6435 2.6459 2.6459 4.6867 4.6867 4.7153 4.7153 5.1042 5.1042 5.1597 5.1597 7.6248 7.6248 7.7875 7.7875 8.7855 8.7855 8.8812 8.8812 9.9916 9.9916 10.0884 10.0884 10.9281 10.9284 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 0.3111-0.0000 ( 11354 PWs) bands (ev): -46.2849 -46.2849 -46.2827 -46.2827 -46.2821 -46.2821 -46.2799 -46.2799 -18.3450 -18.3450 -18.3357 -18.3357 -18.3337 -18.3337 -18.3209 -18.3209 -18.1747 -18.1747 -18.1688 -18.1688 -18.1646 -18.1646 -18.1576 -18.1576 -18.1465 -18.1465 -18.1444 -18.1444 -18.1393 -18.1393 -18.1325 -18.1325 -4.9752 -4.9752 -4.2064 -4.2064 -0.1786 -0.1786 0.4209 0.4209 0.5652 0.5652 1.0208 1.0208 1.2229 1.2229 1.9279 1.9279 2.1849 2.1849 2.2595 2.2595 2.7824 2.7824 2.8797 2.8797 3.2468 3.2468 3.4377 3.4377 3.6843 3.6843 3.9527 3.9527 5.3103 5.3103 5.8614 5.8614 6.7206 6.7206 8.3119 8.3119 8.7746 8.7746 9.1474 9.1474 9.8626 9.8626 10.0829 10.0829 10.5155 10.5155 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3111 0.2470 ( 11388 PWs) bands (ev): -46.2846 -46.2846 -46.2830 -46.2830 -46.2818 -46.2818 -46.2803 -46.2803 -18.3435 -18.3435 -18.3359 -18.3359 -18.3335 -18.3335 -18.3234 -18.3234 -18.1742 -18.1742 -18.1689 -18.1689 -18.1640 -18.1640 -18.1558 -18.1558 -18.1495 -18.1495 -18.1459 -18.1459 -18.1376 -18.1376 -18.1324 -18.1324 -4.8450 -4.8450 -4.2960 -4.2960 0.1112 0.1112 0.5473 0.5473 0.6448 0.6448 1.0314 1.0314 1.2346 1.2346 1.7371 1.7371 1.9758 1.9758 2.2387 2.2387 2.3892 2.3892 2.6650 2.6650 2.9098 2.9098 3.2037 3.2037 4.0962 4.0962 4.6605 4.6605 5.0813 5.0813 5.2572 5.2572 8.1458 8.1458 8.2600 8.2600 8.3955 8.3955 8.5995 8.5995 8.7641 8.7641 10.0812 10.0812 11.1108 11.1108 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 0.3111-0.4939 ( 11410 PWs) bands (ev): -46.2838 -46.2838 -46.2838 -46.2838 -46.2811 -46.2811 -46.2811 -46.2811 -18.3397 -18.3397 -18.3397 -18.3397 -18.3288 -18.3288 -18.3288 -18.3288 -18.1720 -18.1720 -18.1720 -18.1720 -18.1589 -18.1589 -18.1589 -18.1589 -18.1489 -18.1489 -18.1489 -18.1489 -18.1344 -18.1344 -18.1344 -18.1344 -4.5506 -4.5506 -4.5506 -4.5506 0.5649 0.5649 0.5649 0.5649 0.9894 0.9894 0.9894 0.9894 1.3110 1.3110 1.3110 1.3110 2.0447 2.0447 2.0447 2.0447 2.2594 2.2594 2.2594 2.2594 2.6550 2.6550 2.6550 2.6550 4.6925 4.6925 4.6925 4.6925 5.3712 5.3712 5.3712 5.3712 7.6768 7.6768 7.6768 7.6768 8.2995 8.2995 8.2995 8.2995 10.0911 10.0911 10.0911 10.0911 11.6887 11.6887 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 = 0.2500-0.4569 0.0000 ( 11397 PWs) bands (ev): -46.2843 -46.2843 -46.2836 -46.2836 -46.2818 -46.2818 -46.2800 -46.2800 -18.3451 -18.3451 -18.3369 -18.3369 -18.3292 -18.3292 -18.3250 -18.3250 -18.1763 -18.1763 -18.1669 -18.1669 -18.1630 -18.1630 -18.1566 -18.1566 -18.1531 -18.1531 -18.1414 -18.1414 -18.1391 -18.1391 -18.1324 -18.1324 -5.0174 -5.0174 -4.0880 -4.0880 -0.2490 -0.2490 0.3939 0.3939 0.5593 0.5593 1.0410 1.0410 1.1208 1.1208 1.8926 1.8926 2.1259 2.1259 2.3260 2.3260 2.7885 2.7885 2.8335 2.8335 3.1188 3.1188 3.3487 3.3487 3.9616 3.9616 4.1825 4.1825 5.4663 5.4663 5.7556 5.7556 6.5840 6.5840 8.2213 8.2213 8.5126 8.5126 8.7532 8.7532 8.8480 8.8480 10.2739 10.2739 10.7979 10.7979 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 = 0.2500-0.4569 0.2470 ( 11391 PWs) bands (ev): -46.2841 -46.2841 -46.2835 -46.2835 -46.2817 -46.2817 -46.2803 -46.2803 -18.3430 -18.3430 -18.3369 -18.3369 -18.3303 -18.3303 -18.3268 -18.3268 -18.1748 -18.1748 -18.1681 -18.1681 -18.1628 -18.1628 -18.1567 -18.1567 -18.1523 -18.1523 -18.1431 -18.1431 -18.1378 -18.1378 -18.1327 -18.1327 -4.8763 -4.8763 -4.2158 -4.2158 0.0537 0.0537 0.5504 0.5504 0.6637 0.6637 1.0545 1.0545 1.2110 1.2110 1.7852 1.7852 2.0331 2.0331 2.2671 2.2671 2.4181 2.4181 2.6307 2.6307 2.8933 2.8933 3.2553 3.2553 3.8220 3.8220 4.2787 4.2787 5.0130 5.0130 5.3658 5.3658 7.6515 7.6515 7.9076 7.9076 8.4918 8.4918 8.7267 8.7267 10.1150 10.1150 10.6346 10.6346 11.1412 11.1412 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 = 0.2500-0.4569-0.4939 ( 11396 PWs) bands (ev): -46.2837 -46.2837 -46.2837 -46.2837 -46.2812 -46.2812 -46.2812 -46.2812 -18.3389 -18.3389 -18.3386 -18.3386 -18.3303 -18.3303 -18.3300 -18.3300 -18.1727 -18.1727 -18.1701 -18.1701 -18.1620 -18.1620 -18.1573 -18.1573 -18.1495 -18.1495 -18.1472 -18.1472 -18.1347 -18.1347 -18.1344 -18.1344 -4.5405 -4.5405 -4.5396 -4.5396 0.6046 0.6046 0.6082 0.6082 0.9901 0.9901 0.9949 0.9949 1.4003 1.4003 1.4269 1.4269 1.9799 1.9799 2.0421 2.0421 2.2287 2.2287 2.3600 2.3600 2.6447 2.6447 2.6591 2.6591 4.3567 4.3567 4.4596 4.4596 4.7289 4.7289 4.7694 4.7694 8.0218 8.0218 8.1724 8.1724 8.8552 8.8552 8.9518 8.9518 10.5898 10.5898 10.6527 10.6527 11.6427 11.6427 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 = 0.2500-0.2009-0.0000 ( 11386 PWs) bands (ev): -46.2848 -46.2848 -46.2834 -46.2834 -46.2811 -46.2811 -46.2803 -46.2803 -18.3437 -18.3437 -18.3396 -18.3396 -18.3318 -18.3318 -18.3206 -18.3206 -18.1756 -18.1756 -18.1673 -18.1673 -18.1598 -18.1598 -18.1597 -18.1597 -18.1562 -18.1562 -18.1401 -18.1401 -18.1365 -18.1365 -18.1334 -18.1334 -5.1247 -5.1247 -3.9491 -3.9491 -0.3090 -0.3090 0.3239 0.3239 0.5386 0.5386 0.9878 0.9878 1.0375 1.0375 1.8894 1.8894 2.0778 2.0778 2.3154 2.3154 2.7668 2.7668 2.8333 2.8333 3.2677 3.2677 3.6859 3.6859 4.4778 4.4778 4.6600 4.6600 5.2950 5.2950 5.4122 5.4122 6.6203 6.6203 7.3235 7.3235 8.0230 8.0230 8.4058 8.4058 9.2400 9.2400 10.1598 10.1598 10.3360 10.3360 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 = 0.2500-0.2009 0.2470 ( 11397 PWs) bands (ev): -46.2845 -46.2845 -46.2835 -46.2835 -46.2811 -46.2811 -46.2806 -46.2806 -18.3420 -18.3420 -18.3398 -18.3398 -18.3317 -18.3317 -18.3230 -18.3230 -18.1747 -18.1747 -18.1693 -18.1693 -18.1624 -18.1624 -18.1568 -18.1568 -18.1529 -18.1529 -18.1421 -18.1421 -18.1365 -18.1365 -18.1337 -18.1337 -4.9653 -4.9653 -4.1380 -4.1380 0.0222 0.0222 0.5189 0.5189 0.6700 0.6700 1.0504 1.0504 1.1869 1.1869 1.8324 1.8324 2.0062 2.0062 2.3005 2.3005 2.4541 2.4541 2.6286 2.6286 2.9434 2.9434 3.5137 3.5137 4.0050 4.0050 4.3908 4.3908 4.4947 4.4947 5.5235 5.5235 7.5742 7.5742 7.8047 7.8047 8.6906 8.6906 8.8304 8.8304 9.2639 9.2639 10.0756 10.0756 11.2281 11.2281 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 = 0.2500-0.2009-0.4939 ( 11390 PWs) bands (ev): -46.2839 -46.2839 -46.2839 -46.2839 -46.2810 -46.2810 -46.2810 -46.2810 -18.3403 -18.3403 -18.3399 -18.3399 -18.3286 -18.3286 -18.3282 -18.3282 -18.1742 -18.1742 -18.1714 -18.1714 -18.1602 -18.1602 -18.1556 -18.1556 -18.1495 -18.1495 -18.1481 -18.1481 -18.1347 -18.1347 -18.1343 -18.1343 -4.5669 -4.5669 -4.5650 -4.5650 0.6176 0.6176 0.6336 0.6336 0.9979 0.9979 1.0016 1.0016 1.6220 1.6220 1.6311 1.6311 1.8838 1.8838 2.0370 2.0370 2.1636 2.1636 2.3781 2.3781 2.6305 2.6305 2.6465 2.6465 4.0544 4.0544 4.1004 4.1004 4.9102 4.9102 4.9819 4.9819 7.9446 7.9446 8.0903 8.0903 9.5186 9.5186 9.6395 9.6395 10.1011 10.1011 10.1837 10.1837 11.5534 11.5534 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 =-0.5000-0.1102 0.0000 ( 11366 PWs) bands (ev): -46.2846 -46.2846 -46.2837 -46.2837 -46.2811 -46.2811 -46.2803 -46.2803 -18.3437 -18.3437 -18.3401 -18.3401 -18.3288 -18.3288 -18.3227 -18.3227 -18.1727 -18.1727 -18.1715 -18.1715 -18.1621 -18.1621 -18.1593 -18.1593 -18.1480 -18.1480 -18.1435 -18.1435 -18.1368 -18.1368 -18.1347 -18.1347 -4.9718 -4.9718 -4.2103 -4.2103 -0.1796 -0.1796 0.4087 0.4087 0.5665 0.5665 1.0150 1.0150 1.2291 1.2291 1.9074 1.9074 2.1934 2.1934 2.3120 2.3120 2.7998 2.7998 2.8804 2.8804 3.1569 3.1569 3.3091 3.3091 3.9031 3.9031 4.0501 4.0501 5.1677 5.1677 5.8294 5.8294 6.8269 6.8269 7.6358 7.6358 9.3183 9.3183 9.6562 9.6562 9.9828 9.9828 10.3735 10.3735 10.5687 10.7067 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 =-0.5000-0.1102 0.2470 ( 11374 PWs) bands (ev): -46.2843 -46.2843 -46.2836 -46.2836 -46.2812 -46.2812 -46.2805 -46.2805 -18.3424 -18.3424 -18.3392 -18.3392 -18.3298 -18.3298 -18.3247 -18.3247 -18.1736 -18.1736 -18.1697 -18.1697 -18.1624 -18.1624 -18.1579 -18.1579 -18.1486 -18.1486 -18.1457 -18.1457 -18.1373 -18.1373 -18.1332 -18.1332 -4.8423 -4.8423 -4.2984 -4.2984 0.1105 0.1105 0.5409 0.5409 0.6421 0.6421 1.0377 1.0377 1.2223 1.2223 1.7015 1.7015 1.9998 1.9998 2.2544 2.2544 2.3953 2.3953 2.6413 2.6413 2.8859 2.8859 3.1795 3.1795 4.3996 4.3996 4.6352 4.6352 5.0614 5.0614 5.2456 5.2456 7.3077 7.3077 8.0593 8.0593 8.4998 8.4998 8.8773 8.8773 9.1110 9.1110 10.8368 10.8368 10.9238 10.9238 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 =-0.5000-0.1102-0.4939 ( 11368 PWs) bands (ev): -46.2838 -46.2838 -46.2838 -46.2838 -46.2810 -46.2810 -46.2810 -46.2810 -18.3395 -18.3395 -18.3395 -18.3395 -18.3289 -18.3289 -18.3289 -18.3289 -18.1718 -18.1718 -18.1718 -18.1718 -18.1587 -18.1587 -18.1587 -18.1587 -18.1488 -18.1488 -18.1488 -18.1488 -18.1346 -18.1346 -18.1346 -18.1346 -4.5500 -4.5500 -4.5500 -4.5500 0.5655 0.5655 0.5655 0.5655 0.9887 0.9887 0.9887 0.9887 1.2918 1.2918 1.2918 1.2918 2.0266 2.0266 2.0266 2.0266 2.2703 2.2703 2.2703 2.2703 2.6477 2.6477 2.6477 2.6477 4.9192 4.9192 4.9192 4.9192 5.4055 5.4055 5.4055 5.4055 7.0517 7.0517 7.0517 7.0517 8.3097 8.3097 8.3097 8.3097 11.0503 11.0503 11.0503 11.0503 11.2943 11.2943 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 0.1458 0.0000 ( 11397 PWs) bands (ev): -46.2843 -46.2843 -46.2836 -46.2836 -46.2818 -46.2818 -46.2800 -46.2800 -18.3451 -18.3451 -18.3369 -18.3369 -18.3292 -18.3292 -18.3250 -18.3250 -18.1763 -18.1763 -18.1669 -18.1669 -18.1630 -18.1630 -18.1566 -18.1566 -18.1531 -18.1531 -18.1414 -18.1414 -18.1391 -18.1391 -18.1324 -18.1324 -5.0174 -5.0174 -4.0880 -4.0880 -0.2490 -0.2490 0.3939 0.3939 0.5593 0.5593 1.0410 1.0410 1.1208 1.1208 1.8926 1.8926 2.1259 2.1259 2.3260 2.3260 2.7885 2.7885 2.8335 2.8335 3.1188 3.1188 3.3487 3.3487 3.9616 3.9616 4.1825 4.1825 5.4663 5.4663 5.7556 5.7556 6.5840 6.5840 8.2213 8.2213 8.5126 8.5126 8.7532 8.7532 8.8480 8.8480 10.2739 10.2739 10.7979 10.7979 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 0.1458 0.2470 ( 11391 PWs) bands (ev): -46.2841 -46.2841 -46.2835 -46.2835 -46.2817 -46.2817 -46.2803 -46.2803 -18.3430 -18.3430 -18.3369 -18.3369 -18.3303 -18.3303 -18.3268 -18.3268 -18.1748 -18.1748 -18.1681 -18.1681 -18.1628 -18.1628 -18.1567 -18.1567 -18.1523 -18.1523 -18.1431 -18.1431 -18.1378 -18.1378 -18.1327 -18.1327 -4.8763 -4.8763 -4.2158 -4.2158 0.0537 0.0537 0.5504 0.5504 0.6637 0.6637 1.0545 1.0545 1.2110 1.2110 1.7852 1.7852 2.0331 2.0331 2.2671 2.2671 2.4181 2.4181 2.6307 2.6307 2.8933 2.8933 3.2553 3.2553 3.8220 3.8220 4.2787 4.2787 5.0130 5.0130 5.3658 5.3658 7.6515 7.6515 7.9076 7.9076 8.4918 8.4918 8.7267 8.7267 10.1150 10.1150 10.6346 10.6346 11.1412 11.1412 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 0.1458-0.4939 ( 11396 PWs) bands (ev): -46.2837 -46.2837 -46.2837 -46.2837 -46.2812 -46.2812 -46.2812 -46.2812 -18.3389 -18.3389 -18.3386 -18.3386 -18.3303 -18.3303 -18.3300 -18.3300 -18.1727 -18.1727 -18.1701 -18.1701 -18.1620 -18.1620 -18.1573 -18.1573 -18.1495 -18.1495 -18.1472 -18.1472 -18.1347 -18.1347 -18.1344 -18.1344 -4.5405 -4.5405 -4.5396 -4.5396 0.6046 0.6046 0.6082 0.6082 0.9901 0.9901 0.9949 0.9949 1.4003 1.4003 1.4269 1.4269 1.9799 1.9799 2.0421 2.0421 2.2287 2.2287 2.3600 2.3600 2.6447 2.6447 2.6591 2.6591 4.3567 4.3567 4.4596 4.4596 4.7289 4.7289 4.7694 4.7694 8.0218 8.0218 8.1724 8.1724 8.8552 8.8552 8.9518 8.9518 10.5898 10.5898 10.6527 10.6527 11.6427 11.6427 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 =-0.5000-0.6222 0.0000 ( 11392 PWs) bands (ev): -46.2840 -46.2840 -46.2831 -46.2831 -46.2828 -46.2828 -46.2798 -46.2798 -18.3458 -18.3458 -18.3319 -18.3319 -18.3305 -18.3305 -18.3288 -18.3288 -18.1776 -18.1776 -18.1639 -18.1639 -18.1629 -18.1629 -18.1575 -18.1575 -18.1541 -18.1541 -18.1409 -18.1409 -18.1407 -18.1407 -18.1309 -18.1309 -5.0535 -5.0535 -3.9704 -3.9704 -0.3365 -0.3365 0.3772 0.3772 0.5497 0.5497 1.0130 1.0130 1.0940 1.0940 1.9242 1.9242 2.1222 2.1222 2.3940 2.3940 2.6365 2.6365 2.7869 2.7869 2.8571 2.8571 3.3318 3.3318 4.3887 4.3887 4.5368 4.5368 5.5222 5.5222 5.8672 5.8672 6.1152 6.1152 7.7977 7.7977 8.0401 8.0401 8.1190 8.1190 9.2696 9.2696 10.7683 10.7683 11.3975 11.3975 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 0.9999 0.9999 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6222 0.2470 ( 11402 PWs) bands (ev): -46.2839 -46.2839 -46.2832 -46.2832 -46.2824 -46.2824 -46.2803 -46.2803 -18.3433 -18.3433 -18.3330 -18.3330 -18.3316 -18.3316 -18.3300 -18.3300 -18.1754 -18.1754 -18.1672 -18.1672 -18.1625 -18.1625 -18.1580 -18.1580 -18.1523 -18.1523 -18.1424 -18.1424 -18.1381 -18.1381 -18.1323 -18.1323 -4.9029 -4.9029 -4.1392 -4.1392 0.0018 0.0018 0.5674 0.5674 0.6712 0.6712 1.0789 1.0789 1.1901 1.1901 1.8384 1.8384 2.0798 2.0798 2.3249 2.3249 2.4489 2.4489 2.5654 2.5654 2.8614 2.8614 3.4141 3.4141 3.5799 3.5799 4.1893 4.1893 4.4624 4.4624 5.2132 5.2132 7.7330 7.7330 8.4759 8.4759 8.7875 8.7875 9.0469 9.0469 9.2965 9.2965 11.1452 11.1452 11.2234 11.2234 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 =-0.5000-0.6222-0.4939 ( 11368 PWs) bands (ev): -46.2835 -46.2835 -46.2835 -46.2835 -46.2813 -46.2813 -46.2813 -46.2813 -18.3377 -18.3377 -18.3377 -18.3377 -18.3316 -18.3316 -18.3316 -18.3316 -18.1711 -18.1711 -18.1711 -18.1711 -18.1606 -18.1606 -18.1606 -18.1606 -18.1475 -18.1475 -18.1475 -18.1475 -18.1344 -18.1344 -18.1344 -18.1344 -4.5301 -4.5301 -4.5301 -4.5301 0.6433 0.6433 0.6433 0.6433 0.9950 0.9950 0.9950 0.9950 1.5802 1.5802 1.5802 1.5802 1.9693 1.9693 1.9693 1.9693 2.3409 2.3409 2.3409 2.3409 2.6573 2.6573 2.6573 2.6573 4.0441 4.0441 4.0441 4.0441 4.2210 4.2210 4.2210 4.2210 9.0150 9.0150 9.0150 9.0150 9.5590 9.5590 9.5590 9.5590 10.6026 10.6026 10.6026 10.6026 11.4039 11.4039 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 5.9896 ev ! total energy = -600.68255621 Ry Harris-Foulkes estimate = -600.68255621 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -342.29171454 Ry hartree contribution = 203.40977088 Ry xc contribution = -145.84956523 Ry ewald contribution = -315.95104714 Ry smearing contrib. (-TS) = -0.00000019 Ry convergence has been achieved in 9 iterations Writing output data file Na2AsAu.save init_run : 3.39s CPU 3.56s WALL ( 1 calls) electrons : 102.79s CPU 104.65s WALL ( 1 calls) Called by init_run: wfcinit : 2.84s CPU 2.90s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 89.12s CPU 89.95s WALL ( 10 calls) sum_band : 12.74s CPU 13.28s WALL ( 10 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.07s CPU 0.07s WALL ( 10 calls) newd : 0.80s CPU 1.33s WALL ( 10 calls) mix_rho : 0.06s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.29s WALL ( 630 calls) cegterg : 86.02s CPU 86.71s WALL ( 300 calls) Called by sum_band: sum_band:bec : 0.84s CPU 0.88s WALL ( 300 calls) addusdens : 0.66s CPU 1.09s WALL ( 10 calls) Called by *egterg: h_psi : 57.24s CPU 57.68s WALL ( 1362 calls) s_psi : 3.12s CPU 3.07s WALL ( 1362 calls) g_psi : 0.16s CPU 0.17s WALL ( 1032 calls) cdiaghg : 15.26s CPU 15.44s WALL ( 1302 calls) cegterg:over : 4.15s CPU 4.24s WALL ( 1032 calls) cegterg:upda : 3.75s CPU 3.75s WALL ( 1032 calls) cegterg:last : 1.32s CPU 1.29s WALL ( 300 calls) cdiaghg:chol : 0.94s CPU 0.91s WALL ( 1302 calls) cdiaghg:inve : 0.62s CPU 0.64s WALL ( 1302 calls) cdiaghg:para : 1.16s CPU 1.13s WALL ( 2604 calls) Called by h_psi: h_psi:vloc : 50.90s CPU 51.31s WALL ( 1362 calls) h_psi:vnl : 6.03s CPU 6.08s WALL ( 1362 calls) add_vuspsi : 2.90s CPU 2.95s WALL ( 1362 calls) General routines calbec : 4.26s CPU 4.21s WALL ( 1662 calls) fft : 0.14s CPU 0.16s WALL ( 304 calls) ffts : 0.02s CPU 0.03s WALL ( 80 calls) fftw : 56.25s CPU 56.88s WALL ( 325052 calls) interpolate : 0.08s CPU 0.07s WALL ( 80 calls) Parallel routines fft_scatter : 19.36s CPU 19.12s WALL ( 325436 calls) PWSCF : 1m51.76s CPU 1m56.79s WALL This run was terminated on: 20:34:16 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=