Program PWSCF v.5.1.1 starts on 24Nov2015 at 17:12:54 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 50 29 8 1866 817 128 Max 51 30 9 1873 836 131 Sum 2437 1421 413 89779 39713 6223 bravais-lattice index = 14 lattice parameter (alat) = 10.2988 a.u. unit-cell volume = 911.2798 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.298816 celldm(2)= 1.000000 celldm(3)= 0.933045 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.447862 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.447862 0.894103 0.000000 ) a(3) = ( 0.000000 0.000000 0.933045 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.500907 -0.000000 ) b(2) = ( 0.000000 1.118440 -0.000000 ) b(3) = ( 0.000000 0.000000 1.071760 ) PseudoPot. # 1 for Ge read from file: /home/autes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) O 6.00 15.99940 O( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 ) ( 0.4665224 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 C2 2 -E -1 -C2 -2 Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2143520), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4287040), wk = 0.0160000 k( 4) = ( 0.0000000 0.2236880 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2236880 0.2143520), wk = 0.0320000 k( 6) = ( 0.0000000 0.2236880 0.4287040), wk = 0.0320000 k( 7) = ( 0.0000000 0.4473760 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4473760 0.2143520), wk = 0.0320000 k( 9) = ( 0.0000000 0.4473760 0.4287040), wk = 0.0320000 k( 10) = ( 0.2000000 0.1001814 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.1001814 0.2143520), wk = 0.0320000 k( 12) = ( 0.2000000 0.1001814 0.4287040), wk = 0.0320000 k( 13) = ( 0.2000000 0.3238694 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.3238694 0.2143520), wk = 0.0320000 k( 15) = ( 0.2000000 0.3238694 0.4287040), wk = 0.0320000 k( 16) = ( 0.2000000 0.5475574 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.5475574 0.2143520), wk = 0.0320000 k( 18) = ( 0.2000000 0.5475574 0.4287040), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3471946 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3471946 0.2143520), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3471946 0.4287040), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1235066 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1235066 0.2143520), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1235066 0.4287040), wk = 0.0320000 k( 25) = ( 0.4000000 0.2003628 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.2003628 0.2143520), wk = 0.0320000 k( 27) = ( 0.4000000 0.2003628 0.4287040), wk = 0.0320000 k( 28) = ( 0.4000000 0.4240508 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4240508 0.2143520), wk = 0.0320000 k( 30) = ( 0.4000000 0.4240508 0.4287040), wk = 0.0320000 k( 31) = ( 0.4000000 0.6477388 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.6477388 0.2143520), wk = 0.0320000 k( 33) = ( 0.4000000 0.6477388 0.4287040), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2470132 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2470132 0.2143520), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2470132 0.4287040), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0233252 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.0233252 0.2143520), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0233252 0.4287040), wk = 0.0320000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0320000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0320000 k( 10) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0320000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0320000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0320000 k( 18) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 22) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0320000 k( 28) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0320000 k( 30) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 34) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0320000 Dense grid: 89779 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 39713 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 220, 58) NL pseudopotentials 0.23 Mb ( 110, 140) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1868) G-vector shells 0.01 Mb ( 959) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.78 Mb ( 220, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.25 Mb ( 140, 2, 58) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 47.99716, renormalised to 48.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 40.5 secs per-process dynamical memory: 33.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 55.2 secs total energy = -193.30870591 Ry Harris-Foulkes estimate = -194.51924036 Ry estimated scf accuracy < 2.94040386 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.13E-03, avg # of iterations = 2.0 total cpu time spent up to now is 66.7 secs total energy = -193.71058409 Ry Harris-Foulkes estimate = -193.74867014 Ry estimated scf accuracy < 0.14537892 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.03E-04, avg # of iterations = 5.2 total cpu time spent up to now is 82.7 secs total energy = -193.73687123 Ry Harris-Foulkes estimate = -193.73973342 Ry estimated scf accuracy < 0.03191545 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.65E-05, avg # of iterations = 1.3 total cpu time spent up to now is 90.8 secs total energy = -193.73712813 Ry Harris-Foulkes estimate = -193.73756549 Ry estimated scf accuracy < 0.00788786 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.64E-05, avg # of iterations = 2.2 total cpu time spent up to now is 99.7 secs total energy = -193.73741352 Ry Harris-Foulkes estimate = -193.73747580 Ry estimated scf accuracy < 0.00017123 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.57E-07, avg # of iterations = 4.9 total cpu time spent up to now is 120.7 secs total energy = -193.73758415 Ry Harris-Foulkes estimate = -193.73759918 Ry estimated scf accuracy < 0.00004935 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 1.3 total cpu time spent up to now is 128.9 secs total energy = -193.73758479 Ry Harris-Foulkes estimate = -193.73758754 Ry estimated scf accuracy < 0.00000953 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.99E-08, avg # of iterations = 3.0 total cpu time spent up to now is 142.7 secs total energy = -193.73758826 Ry Harris-Foulkes estimate = -193.73758908 Ry estimated scf accuracy < 0.00000305 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.36E-09, avg # of iterations = 2.1 total cpu time spent up to now is 152.6 secs total energy = -193.73758876 Ry Harris-Foulkes estimate = -193.73758872 Ry estimated scf accuracy < 0.00000011 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.32E-10, avg # of iterations = 3.1 total cpu time spent up to now is 165.1 secs total energy = -193.73758879 Ry Harris-Foulkes estimate = -193.73758880 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.45E-10, avg # of iterations = 2.4 total cpu time spent up to now is 176.5 secs total energy = -193.73758882 Ry Harris-Foulkes estimate = -193.73758882 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.46E-11, avg # of iterations = 2.0 total cpu time spent up to now is 186.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4949 PWs) bands (ev): -13.4552 -13.4552 -12.6858 -12.6858 -11.2816 -11.2816 -9.9369 -9.9369 -9.8382 -9.8382 -9.5629 -9.5629 -4.4422 -4.4422 -3.9337 -3.9337 -3.8218 -3.8218 -1.1410 -1.1410 -0.8267 -0.8267 -0.7665 -0.7665 0.2321 0.2321 1.0224 1.0224 1.4688 1.4688 1.5210 1.5210 2.3957 2.3957 2.6961 2.6961 3.1872 3.1872 3.4567 3.4567 3.7477 3.7477 3.8883 3.8883 3.9502 3.9502 3.9986 3.9986 7.2295 7.2295 9.2628 9.2628 9.8937 9.8937 10.4544 10.4544 12.1379 12.1379 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 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 0.2144 ( 4945 PWs) bands (ev): -13.3632 -13.3632 -12.7348 -12.7348 -11.2134 -11.2134 -9.9045 -9.9045 -9.8903 -9.8903 -9.8104 -9.8104 -4.2558 -4.2558 -4.1987 -4.1987 -3.7938 -3.7938 -0.8556 -0.8556 -0.6900 -0.6900 -0.2284 -0.2284 0.6002 0.6002 0.9146 0.9146 0.9686 0.9686 1.1431 1.1431 2.3262 2.3262 2.6319 2.6319 3.3302 3.3302 3.3424 3.3424 3.7773 3.7773 3.8709 3.8709 3.9213 3.9213 3.9606 3.9606 7.8233 7.8233 9.1712 9.1712 10.3735 10.3735 10.4814 10.4814 10.8961 10.8961 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 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 0.4287 ( 4953 PWs) bands (ev): -13.1341 -13.1341 -12.8901 -12.8901 -10.9781 -10.9781 -10.5165 -10.5165 -9.8068 -9.8068 -9.7744 -9.7744 -4.6758 -4.6758 -4.6651 -4.6651 -2.3023 -2.3023 -0.7203 -0.7203 -0.3608 -0.3608 0.0022 0.0022 0.0927 0.0927 0.4900 0.4900 1.1182 1.1182 1.2222 1.2222 2.2424 2.2424 2.3640 2.3640 3.2281 3.2281 3.3326 3.3326 3.8716 3.8716 3.9193 3.9193 4.0151 4.0151 4.1071 4.1071 8.6620 8.6620 9.0290 9.0290 9.4358 9.4358 9.4925 9.4925 11.2414 11.2414 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2237-0.0000 ( 4966 PWs) bands (ev): -13.3554 -13.3551 -12.6961 -12.6953 -11.3094 -11.3074 -10.5434 -10.5315 -9.5347 -9.5243 -9.4301 -9.4033 -4.4401 -4.4362 -4.2330 -4.2256 -2.9746 -2.9544 -1.5010 -1.4223 -0.9422 -0.9169 -0.6032 -0.5562 0.5343 0.5666 0.9510 0.9678 1.1927 1.2112 1.2929 1.3082 2.4356 2.4383 2.6241 2.6419 3.1129 3.1182 3.3757 3.3816 3.4514 3.4661 3.7888 3.7902 3.9292 3.9309 4.0919 4.0968 7.8099 7.8118 9.5039 9.5274 10.0521 10.0614 10.6274 10.6427 11.4796 11.4798 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2237 0.2144 ( 4960 PWs) bands (ev): -13.2715 -13.2711 -12.7343 -12.7335 -11.2329 -11.2313 -10.4428 -10.4332 -9.8624 -9.8537 -9.5291 -9.5062 -4.4789 -4.4749 -3.7956 -3.7922 -3.3746 -3.3655 -1.0065 -0.9560 -0.7911 -0.7691 -0.2916 -0.2808 0.4214 0.4311 0.7966 0.8077 1.0170 1.0329 1.3527 1.3760 2.2854 2.2898 2.4987 2.5077 3.1065 3.1103 3.3817 3.3843 3.5412 3.5457 3.7809 3.7851 3.9372 3.9407 4.0701 4.0733 8.2215 8.2293 9.3369 9.3540 10.0440 10.0653 10.6483 10.6647 10.9817 11.0048 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2237 0.4287 ( 4942 PWs) bands (ev): -13.0678 -13.0671 -12.8601 -12.8593 -10.9761 -10.9757 -10.5011 -10.4978 -10.1410 -10.1375 -9.7991 -9.7889 -4.5184 -4.5145 -4.1217 -4.1173 -2.4098 -2.3934 -1.0517 -1.0283 -0.2869 -0.2603 -0.0651 -0.0481 0.1930 0.2051 0.6261 0.6566 0.9053 0.9205 1.3298 1.3386 2.1919 2.1998 2.2778 2.2883 3.1118 3.1162 3.2139 3.2198 3.6459 3.6510 3.7347 3.7401 4.0874 4.0923 4.1637 4.1701 8.9267 8.9394 9.1877 9.2001 9.3412 9.3549 9.9181 9.9446 11.2875 11.3067 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4474-0.0000 ( 4976 PWs) bands (ev): -13.1257 -13.1255 -12.7635 -12.7629 -11.3731 -11.3708 -11.0010 -10.9959 -9.4312 -9.4095 -9.3290 -9.3003 -4.4129 -4.4111 -4.1020 -4.0974 -1.9308 -1.9154 -1.8062 -1.7564 -1.2025 -1.1749 -0.3658 -0.3407 0.4045 0.4452 0.7560 0.7796 0.9758 0.9838 1.2852 1.2927 2.2839 2.2932 2.5455 2.5565 2.7807 2.7836 3.1888 3.1946 3.4280 3.4340 3.7731 3.7746 3.8757 3.8776 4.2155 4.2159 8.8745 8.8819 9.7399 9.7603 10.4608 10.4902 10.5472 10.5690 11.1478 11.1638 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4474 0.2144 ( 4958 PWs) bands (ev): -13.0668 -13.0664 -12.7719 -12.7714 -11.2621 -11.2599 -10.9066 -10.9020 -9.7334 -9.7170 -9.5608 -9.5384 -4.2502 -4.2488 -3.7700 -3.7618 -2.2995 -2.2902 -1.3764 -1.3518 -0.9807 -0.9607 -0.6926 -0.6756 0.3818 0.4057 0.8516 0.8697 1.0479 1.0577 1.4461 1.4547 2.1104 2.1154 2.3228 2.3353 2.9494 2.9540 3.2268 3.2309 3.3345 3.3381 3.7768 3.7787 3.9722 3.9743 4.1800 4.1821 8.8915 8.9045 9.4574 9.4731 9.7497 9.7765 10.8236 10.8285 11.3011 11.3213 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4474 0.4287 ( 4958 PWs) bands (ev): -12.9347 -12.9341 -12.8211 -12.8205 -10.9315 -10.9308 -10.6433 -10.6411 -10.3021 -10.2961 -10.0646 -10.0554 -3.8631 -3.8572 -3.3037 -3.3007 -2.6742 -2.6615 -1.8103 -1.7900 -0.3219 -0.2930 -0.0312 -0.0114 0.5194 0.5393 0.7503 0.7733 0.9942 1.0140 1.2169 1.2369 1.8549 1.8593 2.0369 2.0540 3.0341 3.0398 3.1135 3.1185 3.4251 3.4285 3.6268 3.6297 4.1054 4.1077 4.1492 4.1541 9.2706 9.3030 9.3794 9.3868 9.6709 9.7062 10.3468 10.3648 11.1423 11.1492 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1002-0.0000 ( 4966 PWs) bands (ev): -13.3554 -13.3551 -12.6961 -12.6953 -11.3094 -11.3074 -10.5434 -10.5315 -9.5347 -9.5243 -9.4301 -9.4033 -4.4401 -4.4362 -4.2330 -4.2256 -2.9746 -2.9544 -1.5010 -1.4223 -0.9422 -0.9169 -0.6032 -0.5562 0.5343 0.5666 0.9510 0.9678 1.1927 1.2112 1.2929 1.3082 2.4356 2.4383 2.6241 2.6419 3.1129 3.1182 3.3757 3.3816 3.4514 3.4661 3.7888 3.7902 3.9292 3.9309 4.0919 4.0968 7.8099 7.8118 9.5039 9.5274 10.0521 10.0614 10.6274 10.6427 11.4796 11.4798 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1002 0.2144 ( 4960 PWs) bands (ev): -13.2715 -13.2711 -12.7343 -12.7335 -11.2329 -11.2313 -10.4428 -10.4332 -9.8624 -9.8537 -9.5291 -9.5062 -4.4789 -4.4749 -3.7956 -3.7922 -3.3746 -3.3655 -1.0065 -0.9560 -0.7911 -0.7691 -0.2916 -0.2808 0.4214 0.4311 0.7966 0.8077 1.0170 1.0329 1.3527 1.3760 2.2854 2.2898 2.4987 2.5077 3.1065 3.1103 3.3817 3.3843 3.5412 3.5457 3.7809 3.7851 3.9372 3.9407 4.0701 4.0733 8.2215 8.2293 9.3369 9.3540 10.0440 10.0653 10.6483 10.6647 10.9817 11.0048 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1002 0.4287 ( 4942 PWs) bands (ev): -13.0678 -13.0671 -12.8601 -12.8593 -10.9761 -10.9757 -10.5011 -10.4978 -10.1410 -10.1375 -9.7991 -9.7889 -4.5184 -4.5145 -4.1217 -4.1173 -2.4098 -2.3934 -1.0517 -1.0283 -0.2869 -0.2603 -0.0651 -0.0481 0.1930 0.2051 0.6261 0.6566 0.9053 0.9205 1.3298 1.3386 2.1919 2.1998 2.2778 2.2883 3.1118 3.1162 3.2139 3.2198 3.6459 3.6510 3.7347 3.7401 4.0874 4.0923 4.1637 4.1701 8.9267 8.9394 9.1877 9.2001 9.3412 9.3549 9.9181 9.9446 11.2875 11.3067 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3239-0.0000 ( 4958 PWs) bands (ev): -13.2169 -13.2164 -12.6990 -12.6988 -11.2482 -11.2422 -11.0722 -11.0676 -9.4370 -9.4144 -9.3123 -9.2822 -4.4949 -4.4925 -4.0909 -4.0837 -2.0684 -2.0382 -1.7226 -1.6531 -1.3977 -1.3475 -0.0400 -0.0107 0.1934 0.2209 0.6468 0.6782 1.2303 1.2317 1.3091 1.3430 2.2912 2.2979 2.5258 2.5280 2.6572 2.6632 3.3018 3.3108 3.5034 3.5101 3.7668 3.7680 3.9867 3.9874 4.1400 4.1433 8.4823 8.4897 9.9489 9.9556 10.2727 10.2880 10.4934 10.5059 11.1732 11.1797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3239 0.2144 ( 4960 PWs) bands (ev): -13.1482 -13.1474 -12.7279 -12.7275 -11.1047 -11.1003 -10.9965 -10.9928 -9.7233 -9.7068 -9.5591 -9.5362 -4.3911 -4.3901 -3.6530 -3.6490 -2.4969 -2.4861 -1.2216 -1.1521 -1.1331 -1.0883 -0.5440 -0.5411 0.1233 0.1352 0.9878 0.9927 1.0853 1.0971 1.5392 1.5423 2.0449 2.0461 2.3513 2.3528 2.9494 2.9527 3.2212 3.2300 3.6582 3.6609 3.7600 3.7613 3.9012 3.9014 4.1251 4.1253 8.5845 8.5888 9.4351 9.4429 9.7530 9.7555 10.9471 10.9720 11.2920 11.3000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3239 0.4287 ( 4947 PWs) bands (ev): -12.9850 -12.9840 -12.8237 -12.8229 -10.7426 -10.7424 -10.6978 -10.6973 -10.2827 -10.2762 -10.1208 -10.1108 -3.9994 -3.9939 -3.3053 -3.3021 -2.7128 -2.6928 -1.6650 -1.6431 -0.2958 -0.2365 -0.1865 -0.1575 0.3669 0.3761 0.6786 0.7100 0.9502 0.9554 1.4381 1.4654 1.8190 1.8242 2.0518 2.0646 3.1399 3.1439 3.2417 3.2437 3.7197 3.7221 3.7517 3.7528 3.8533 3.8611 4.0545 4.0623 9.0312 9.0435 9.2467 9.2543 9.5420 9.5627 10.5251 10.5526 11.0851 11.0955 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5476-0.0000 ( 4958 PWs) bands (ev): -13.0148 -13.0141 -12.7493 -12.7492 -11.7223 -11.7193 -10.8066 -10.7984 -9.4295 -9.4076 -9.3633 -9.3350 -4.5179 -4.5159 -3.8291 -3.8249 -1.8151 -1.7640 -1.5244 -1.4997 -1.2449 -1.2326 -0.7537 -0.7373 0.1102 0.1595 0.6254 0.6445 1.2465 1.2619 1.6698 1.6897 2.0241 2.0380 2.4177 2.4276 2.6294 2.6315 3.2938 3.2960 3.4347 3.4434 3.8214 3.8258 3.9503 3.9527 4.1324 4.1340 9.2562 9.2684 9.6437 9.6483 10.3533 10.3676 10.7599 10.7797 10.9009 10.9070 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5476 0.2144 ( 4967 PWs) bands (ev): -12.9704 -12.9696 -12.7541 -12.7539 -11.5772 -11.5752 -10.7262 -10.7194 -9.7710 -9.7542 -9.5749 -9.5528 -4.1503 -4.1445 -3.7125 -3.7058 -1.8681 -1.8607 -1.4409 -1.4212 -1.2139 -1.1832 -0.9894 -0.9600 0.5100 0.5259 0.6899 0.7022 1.1718 1.1782 1.7127 1.7227 1.9402 1.9486 2.1522 2.1649 2.8541 2.8596 3.2413 3.2440 3.5052 3.5098 3.7818 3.7851 3.9579 3.9596 4.0834 4.0870 9.0642 9.0731 9.4048 9.4176 9.7745 9.7942 10.7294 10.7436 11.3645 11.3785 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5476 0.4287 ( 4954 PWs) bands (ev): -12.8721 -12.8713 -12.7888 -12.7883 -11.1488 -11.1476 -10.5531 -10.5476 -10.3900 -10.3848 -10.0282 -10.0193 -3.4932 -3.4917 -3.2024 -3.1944 -2.6694 -2.6643 -2.2121 -2.2003 -0.2495 -0.2273 -0.0787 -0.0525 0.6099 0.6292 0.7455 0.7646 1.0553 1.0611 1.3615 1.3956 1.6696 1.6752 1.8921 1.9047 3.0838 3.0893 3.2096 3.2126 3.5290 3.5339 3.6397 3.6439 3.9408 3.9428 3.9888 3.9905 9.1221 9.1391 9.5211 9.5364 9.8050 9.8271 10.4869 10.5071 11.0020 11.0192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3472 0.0000 ( 4952 PWs) bands (ev): -13.1066 -13.1065 -12.7319 -12.7307 -11.7662 -11.7646 -10.4111 -10.3974 -9.5647 -9.5571 -9.4436 -9.4188 -4.5844 -4.5833 -3.7707 -3.7634 -2.5049 -2.4850 -1.6231 -1.5488 -0.8314 -0.7909 -0.6362 -0.5923 0.0866 0.1193 0.5140 0.5315 1.5073 1.5404 1.5616 1.6001 2.1402 2.1604 2.5356 2.5427 2.8122 2.8273 3.3699 3.3796 3.5226 3.5265 3.7032 3.7042 3.8941 3.8981 4.1477 4.1534 8.5884 8.5924 9.5532 9.5874 10.3941 10.4179 10.6964 10.7163 10.9377 10.9528 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3472 0.2144 ( 4970 PWs) bands (ev): -13.0441 -13.0437 -12.7433 -12.7421 -11.6539 -11.6527 -10.3471 -10.3357 -9.9207 -9.9113 -9.5483 -9.5256 -4.1916 -4.1845 -3.8226 -3.8123 -2.9630 -2.9525 -1.0881 -1.0447 -0.7414 -0.7251 -0.3861 -0.3676 0.2711 0.3059 0.5712 0.5908 1.1706 1.1908 1.6599 1.6859 1.9911 2.0042 2.3008 2.3123 2.8963 2.9066 3.3411 3.3431 3.5078 3.5136 3.6770 3.6784 3.9454 3.9461 4.1192 4.1204 8.8867 8.8984 9.5132 9.5395 9.8896 9.9090 10.5733 10.5959 11.1502 11.1778 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3472 0.4287 ( 4950 PWs) bands (ev): -12.9080 -12.9072 -12.7950 -12.7939 -11.2944 -11.2934 -10.6873 -10.6836 -10.0820 -10.0777 -9.7970 -9.7873 -4.1384 -4.1317 -3.7725 -3.7634 -2.5971 -2.5819 -1.4190 -1.4014 -0.1651 -0.1401 0.1512 0.1652 0.5234 0.5382 0.6916 0.7019 1.0392 1.0564 1.1202 1.1396 1.9337 1.9421 2.1021 2.1155 3.0165 3.0254 3.1686 3.1735 3.4558 3.4629 3.5322 3.5367 4.0585 4.0618 4.1394 4.1423 9.0971 9.1041 9.5110 9.5330 9.6713 9.6867 10.0269 10.0408 11.0788 11.1067 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1235-0.0000 ( 4971 PWs) bands (ev): -13.3135 -13.3134 -12.6951 -12.6936 -11.5587 -11.5579 -9.9295 -9.9270 -9.8311 -9.8244 -9.5622 -9.5496 -4.5788 -4.5777 -3.6070 -3.6000 -3.5391 -3.5289 -1.1976 -1.1811 -0.8911 -0.8750 -0.5522 -0.5517 0.1052 0.1101 0.4752 0.5073 1.6301 1.6520 1.7140 1.7193 2.3548 2.3766 2.4822 2.4899 3.3444 3.3574 3.3881 3.3913 3.4917 3.4925 3.7336 3.7339 3.8760 3.8773 4.0350 4.0374 7.8443 7.8467 9.3084 9.3422 10.2029 10.2061 10.6228 10.6408 11.3285 11.3393 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1235 0.2144 ( 4953 PWs) bands (ev): -13.2301 -13.2298 -12.7279 -12.7264 -11.4714 -11.4711 -10.0017 -9.9963 -9.8908 -9.8899 -9.7434 -9.7342 -4.1883 -4.1863 -3.9697 -3.9644 -3.6700 -3.6596 -0.9053 -0.8974 -0.4282 -0.4194 -0.3235 -0.3006 0.3734 0.3881 0.4675 0.4987 1.1890 1.2030 1.4063 1.4156 2.3410 2.3478 2.4178 2.4209 3.2009 3.2100 3.3365 3.3405 3.5634 3.5666 3.6216 3.6219 4.0002 4.0020 4.0445 4.0449 8.3627 8.3639 9.3158 9.3425 10.2795 10.2810 10.6038 10.6048 10.8056 10.8336 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1235 0.4287 ( 4956 PWs) bands (ev): -13.0320 -13.0311 -12.8390 -12.8377 -11.1822 -11.1814 -10.6482 -10.6472 -9.8136 -9.8123 -9.7637 -9.7614 -4.4637 -4.4607 -4.4292 -4.4256 -2.3890 -2.3839 -1.0025 -0.9966 -0.0984 -0.0725 0.0619 0.0691 0.2386 0.2516 0.6880 0.7092 0.9470 0.9766 1.1281 1.1313 2.2850 2.2890 2.3093 2.3137 3.1333 3.1446 3.2243 3.2332 3.4583 3.4598 3.5010 3.5011 4.1901 4.1918 4.2207 4.2225 9.0809 9.0885 9.1788 9.1820 9.4938 9.4980 9.5839 9.5971 11.3617 11.3871 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2004-0.0000 ( 4976 PWs) bands (ev): -13.1257 -13.1255 -12.7635 -12.7629 -11.3731 -11.3708 -11.0010 -10.9959 -9.4312 -9.4095 -9.3290 -9.3003 -4.4129 -4.4111 -4.1020 -4.0974 -1.9308 -1.9154 -1.8062 -1.7564 -1.2025 -1.1749 -0.3658 -0.3407 0.4045 0.4452 0.7560 0.7796 0.9758 0.9838 1.2852 1.2927 2.2839 2.2932 2.5455 2.5565 2.7807 2.7836 3.1888 3.1946 3.4280 3.4340 3.7731 3.7746 3.8757 3.8776 4.2155 4.2159 8.8745 8.8819 9.7399 9.7603 10.4608 10.4902 10.5472 10.5690 11.1478 11.1638 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2004 0.2144 ( 4958 PWs) bands (ev): -13.0668 -13.0664 -12.7719 -12.7714 -11.2621 -11.2599 -10.9066 -10.9020 -9.7334 -9.7170 -9.5608 -9.5384 -4.2502 -4.2488 -3.7700 -3.7618 -2.2995 -2.2902 -1.3764 -1.3518 -0.9807 -0.9607 -0.6926 -0.6756 0.3818 0.4057 0.8516 0.8697 1.0479 1.0577 1.4461 1.4547 2.1104 2.1154 2.3228 2.3353 2.9494 2.9540 3.2268 3.2309 3.3345 3.3381 3.7768 3.7787 3.9722 3.9743 4.1800 4.1821 8.8915 8.9045 9.4574 9.4731 9.7497 9.7765 10.8236 10.8285 11.3011 11.3213 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2004 0.4287 ( 4958 PWs) bands (ev): -12.9347 -12.9341 -12.8211 -12.8205 -10.9315 -10.9308 -10.6433 -10.6411 -10.3021 -10.2961 -10.0646 -10.0554 -3.8631 -3.8572 -3.3037 -3.3007 -2.6742 -2.6615 -1.8103 -1.7900 -0.3219 -0.2930 -0.0312 -0.0114 0.5194 0.5393 0.7503 0.7733 0.9942 1.0140 1.2169 1.2369 1.8549 1.8593 2.0369 2.0540 3.0341 3.0398 3.1135 3.1185 3.4251 3.4285 3.6268 3.6297 4.1054 4.1077 4.1492 4.1541 9.2706 9.3030 9.3794 9.3868 9.6709 9.7062 10.3468 10.3648 11.1423 11.1492 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4241-0.0000 ( 4958 PWs) bands (ev): -13.0148 -13.0141 -12.7493 -12.7492 -11.7223 -11.7193 -10.8066 -10.7984 -9.4295 -9.4076 -9.3633 -9.3350 -4.5179 -4.5159 -3.8291 -3.8249 -1.8151 -1.7640 -1.5244 -1.4997 -1.2449 -1.2326 -0.7537 -0.7373 0.1102 0.1595 0.6254 0.6445 1.2465 1.2619 1.6698 1.6897 2.0241 2.0380 2.4177 2.4276 2.6294 2.6315 3.2938 3.2960 3.4347 3.4434 3.8214 3.8258 3.9503 3.9527 4.1324 4.1340 9.2562 9.2684 9.6437 9.6483 10.3533 10.3676 10.7599 10.7797 10.9009 10.9070 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4241 0.2144 ( 4967 PWs) bands (ev): -12.9704 -12.9696 -12.7541 -12.7539 -11.5772 -11.5752 -10.7262 -10.7194 -9.7710 -9.7542 -9.5749 -9.5528 -4.1503 -4.1445 -3.7125 -3.7058 -1.8681 -1.8607 -1.4409 -1.4212 -1.2139 -1.1832 -0.9894 -0.9600 0.5100 0.5259 0.6899 0.7022 1.1718 1.1782 1.7127 1.7227 1.9402 1.9486 2.1522 2.1649 2.8541 2.8596 3.2413 3.2440 3.5052 3.5098 3.7818 3.7851 3.9579 3.9596 4.0834 4.0870 9.0642 9.0731 9.4048 9.4176 9.7745 9.7942 10.7294 10.7436 11.3645 11.3785 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4241 0.4287 ( 4954 PWs) bands (ev): -12.8721 -12.8713 -12.7888 -12.7883 -11.1488 -11.1476 -10.5531 -10.5476 -10.3900 -10.3848 -10.0282 -10.0193 -3.4932 -3.4917 -3.2024 -3.1944 -2.6694 -2.6643 -2.2121 -2.2003 -0.2495 -0.2273 -0.0787 -0.0525 0.6099 0.6292 0.7455 0.7646 1.0553 1.0611 1.3615 1.3956 1.6696 1.6752 1.8921 1.9047 3.0838 3.0893 3.2096 3.2126 3.5290 3.5339 3.6397 3.6439 3.9408 3.9428 3.9888 3.9905 9.1221 9.1391 9.5211 9.5364 9.8050 9.8271 10.4869 10.5071 11.0020 11.0190 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6477-0.0000 ( 4960 PWs) bands (ev): -12.8668 -12.8661 -12.7181 -12.7177 -12.1498 -12.1487 -10.3348 -10.3206 -9.5809 -9.5685 -9.4709 -9.4423 -4.6359 -4.6340 -3.4718 -3.4698 -2.1387 -2.1198 -1.6329 -1.5615 -0.9281 -0.8914 -0.5289 -0.4769 -0.4623 -0.4589 0.5613 0.5709 1.4606 1.4653 1.7455 1.7602 2.2147 2.2557 2.4186 2.4262 2.5015 2.5125 3.3583 3.3614 3.3965 3.4111 3.7071 3.7125 3.9976 4.0002 4.2710 4.2740 9.0661 9.0698 9.7326 9.7490 10.1312 10.1334 10.5551 10.5616 11.3431 11.3636 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6477 0.2144 ( 4945 PWs) bands (ev): -12.8422 -12.8414 -12.7219 -12.7217 -11.9851 -11.9845 -10.2684 -10.2567 -9.9844 -9.9755 -9.5659 -9.5430 -4.0613 -4.0574 -3.7240 -3.7179 -2.6912 -2.6888 -0.9794 -0.9156 -0.8430 -0.8344 -0.6393 -0.6065 0.0288 0.0610 0.6691 0.6767 1.4859 1.5036 1.5581 1.5590 2.0357 2.0423 2.0787 2.0812 2.7181 2.7227 3.2310 3.2331 3.5601 3.5654 3.7601 3.7630 3.9107 3.9112 4.1648 4.1658 9.2974 9.3077 9.4347 9.4542 10.0790 10.0884 10.2359 10.2421 11.1062 11.1187 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6477 0.4287 ( 4952 PWs) bands (ev): -12.7880 -12.7873 -12.7421 -12.7419 -11.5076 -11.5066 -10.7806 -10.7766 -10.0741 -10.0705 -9.8046 -9.7953 -3.8161 -3.8160 -3.4396 -3.4332 -2.8462 -2.8342 -1.6477 -1.6390 -0.0351 0.0039 0.1066 0.1390 0.5015 0.5022 0.8638 0.8695 0.9835 0.9885 1.4509 1.4798 1.6361 1.6400 1.8515 1.8527 2.9691 2.9726 3.1558 3.1569 3.6030 3.6049 3.7003 3.7044 3.8306 3.8339 3.9533 3.9551 9.0306 9.0326 9.5139 9.5322 9.9947 10.0101 10.4365 10.4505 10.7175 10.7177 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2470-0.0000 ( 4953 PWs) bands (ev): -12.9470 -12.9469 -12.7091 -12.7082 -12.1169 -12.1165 -9.9285 -9.9274 -9.7591 -9.7490 -9.6139 -9.6004 -4.6745 -4.6744 -3.1375 -3.1306 -3.0078 -3.0007 -1.1894 -1.1717 -1.0440 -1.0322 -0.2259 -0.2002 -0.1828 -0.1760 0.0090 0.0161 1.4593 1.4642 1.9912 1.9982 2.1739 2.1769 2.4288 2.4334 2.7528 2.7609 3.3078 3.3089 3.4687 3.4689 3.5427 3.5430 4.1583 4.1596 4.2507 4.2517 8.6651 8.6670 9.6367 9.6743 10.2401 10.2713 10.6849 10.6877 11.1525 11.1534 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2470 0.2144 ( 4958 PWs) bands (ev): -12.9019 -12.9015 -12.7158 -12.7149 -11.9787 -11.9786 -10.0565 -10.0543 -9.8995 -9.8989 -9.7290 -9.7242 -4.0819 -4.0795 -3.5201 -3.5122 -3.4659 -3.4620 -0.7622 -0.7528 -0.4219 -0.3901 -0.2106 -0.2032 -0.0956 -0.0568 0.1838 0.1936 1.4317 1.4426 1.7531 1.7657 1.8919 1.8969 2.2073 2.2117 2.7770 2.7825 3.2104 3.2116 3.5612 3.5622 3.6212 3.6222 4.0515 4.0518 4.2030 4.2030 9.1313 9.1315 9.6192 9.6448 10.1747 10.1776 10.1979 10.2059 10.8986 10.9264 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2470 0.4287 ( 4977 PWs) bands (ev): -12.8132 -12.8124 -12.7459 -12.7450 -11.5473 -11.5465 -10.8458 -10.8449 -9.8324 -9.8317 -9.7678 -9.7666 -4.0348 -4.0334 -3.9783 -3.9760 -2.6273 -2.6236 -1.3031 -1.3018 0.1580 0.1603 0.2536 0.2661 0.5200 0.5208 0.6240 0.6350 0.9654 0.9739 1.2719 1.2813 1.8339 1.8360 1.9652 1.9656 2.9270 2.9304 3.1051 3.1060 3.4942 3.4965 3.5606 3.5650 4.0250 4.0257 4.1163 4.1165 9.1481 9.1484 9.2343 9.2349 10.0387 10.0465 10.1776 10.2094 11.0089 11.0548 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0233-0.0000 ( 4952 PWs) bands (ev): -13.1066 -13.1065 -12.7319 -12.7307 -11.7662 -11.7646 -10.4111 -10.3974 -9.5647 -9.5571 -9.4436 -9.4188 -4.5844 -4.5833 -3.7707 -3.7634 -2.5049 -2.4850 -1.6231 -1.5488 -0.8314 -0.7909 -0.6362 -0.5923 0.0866 0.1193 0.5140 0.5315 1.5073 1.5404 1.5616 1.6001 2.1402 2.1604 2.5356 2.5427 2.8122 2.8273 3.3699 3.3796 3.5226 3.5265 3.7032 3.7042 3.8941 3.8981 4.1477 4.1534 8.5884 8.5924 9.5532 9.5874 10.3941 10.4179 10.6964 10.7163 10.9377 10.9528 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0233 0.2144 ( 4970 PWs) bands (ev): -13.0441 -13.0437 -12.7433 -12.7421 -11.6539 -11.6527 -10.3471 -10.3357 -9.9207 -9.9113 -9.5483 -9.5256 -4.1916 -4.1845 -3.8226 -3.8123 -2.9630 -2.9525 -1.0881 -1.0447 -0.7414 -0.7251 -0.3861 -0.3676 0.2711 0.3059 0.5712 0.5908 1.1706 1.1908 1.6599 1.6859 1.9911 2.0042 2.3008 2.3123 2.8963 2.9066 3.3411 3.3431 3.5078 3.5136 3.6770 3.6784 3.9454 3.9461 4.1192 4.1204 8.8867 8.8984 9.5132 9.5395 9.8896 9.9090 10.5733 10.5959 11.1502 11.1778 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0233 0.4287 ( 4950 PWs) bands (ev): -12.9080 -12.9072 -12.7950 -12.7939 -11.2944 -11.2934 -10.6873 -10.6836 -10.0820 -10.0777 -9.7970 -9.7873 -4.1384 -4.1317 -3.7725 -3.7634 -2.5971 -2.5819 -1.4190 -1.4014 -0.1651 -0.1401 0.1512 0.1652 0.5234 0.5382 0.6916 0.7019 1.0392 1.0564 1.1202 1.1396 1.9337 1.9421 2.1021 2.1155 3.0165 3.0254 3.1686 3.1735 3.4558 3.4629 3.5322 3.5367 4.0585 4.0618 4.1394 4.1423 9.0971 9.1041 9.5110 9.5330 9.6713 9.6867 10.0269 10.0408 11.0788 11.1067 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.7532 ev ! total energy = -193.73758882 Ry Harris-Foulkes estimate = -193.73758882 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -53.63313638 Ry hartree contribution = 52.88340203 Ry xc contribution = -64.75976584 Ry ewald contribution = -128.22808863 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Ge2N2O.save init_run : 8.96s CPU 20.71s WALL ( 1 calls) electrons : 142.06s CPU 146.74s WALL ( 1 calls) Called by init_run: wfcinit : 3.82s CPU 6.09s WALL ( 1 calls) potinit : 0.42s CPU 1.71s WALL ( 1 calls) Called by electrons: c_bands : 124.17s CPU 125.58s WALL ( 12 calls) sum_band : 15.64s CPU 16.60s WALL ( 12 calls) v_of_rho : 0.24s CPU 1.03s WALL ( 13 calls) v_h : 0.04s CPU 0.04s WALL ( 13 calls) v_xc : 0.19s CPU 0.75s WALL ( 13 calls) newd : 1.12s CPU 1.38s WALL ( 13 calls) mix_rho : 0.51s CPU 1.54s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.40s WALL ( 975 calls) cegterg : 120.96s CPU 122.21s WALL ( 468 calls) Called by sum_band: sum_band:bec : 0.87s CPU 1.02s WALL ( 468 calls) addusdens : 0.47s CPU 0.57s WALL ( 12 calls) Called by *egterg: h_psi : 63.85s CPU 65.82s WALL ( 1760 calls) s_psi : 5.14s CPU 5.25s WALL ( 1760 calls) g_psi : 0.14s CPU 0.15s WALL ( 1253 calls) cdiaghg : 31.65s CPU 31.40s WALL ( 1721 calls) cegterg:over : 10.41s CPU 10.06s WALL ( 1253 calls) cegterg:upda : 1.97s CPU 2.41s WALL ( 1253 calls) cegterg:last : 1.00s CPU 1.16s WALL ( 471 calls) Called by h_psi: h_psi:vloc : 50.31s CPU 51.03s WALL ( 1760 calls) h_psi:vnl : 13.40s CPU 14.58s WALL ( 1760 calls) add_vuspsi : 3.96s CPU 4.56s WALL ( 1760 calls) General routines calbec : 12.75s CPU 13.18s WALL ( 2228 calls) fft : 0.57s CPU 1.66s WALL ( 387 calls) ffts : 0.05s CPU 0.05s WALL ( 100 calls) fftw : 55.93s CPU 56.67s WALL ( 351084 calls) interpolate : 0.28s CPU 0.28s WALL ( 100 calls) Parallel routines fft_scatter : 36.08s CPU 36.30s WALL ( 351571 calls) PWSCF : 2m39.94s CPU 3m31.22s WALL This run was terminated on: 17:16:25 24Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=