Program PWSCF v.5.1.1 starts on 24Nov2015 at 17: 8:58 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 51 29 8 1885 825 128 Max 53 30 9 1889 842 133 Sum 2461 1433 417 90559 40075 6255 bravais-lattice index = 14 lattice parameter (alat) = 10.3320 a.u. unit-cell volume = 918.9828 (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)= 10.331989 celldm(2)= 1.000000 celldm(3)= 0.932244 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.448525 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.448525 0.893770 0.000000 ) a(3) = ( 0.000000 0.000000 0.932244 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.501834 -0.000000 ) b(2) = ( 0.000000 1.118855 -0.000000 ) b(3) = ( 0.000000 0.000000 1.072681 ) 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 ) ( -0.4661219 ) 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 0.2145361), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4290723), wk = 0.0160000 k( 4) = ( 0.0000000 0.2237711 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2237711 0.2145361), wk = 0.0320000 k( 6) = ( 0.0000000 0.2237711 0.4290723), wk = 0.0320000 k( 7) = ( 0.0000000 0.4475422 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4475422 0.2145361), wk = 0.0320000 k( 9) = ( 0.0000000 0.4475422 0.4290723), wk = 0.0320000 k( 10) = ( 0.2000000 0.1003668 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.1003668 0.2145361), wk = 0.0320000 k( 12) = ( 0.2000000 0.1003668 0.4290723), wk = 0.0320000 k( 13) = ( 0.2000000 0.3241379 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.3241379 0.2145361), wk = 0.0320000 k( 15) = ( 0.2000000 0.3241379 0.4290723), wk = 0.0320000 k( 16) = ( 0.2000000 0.5479090 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.5479090 0.2145361), wk = 0.0320000 k( 18) = ( 0.2000000 0.5479090 0.4290723), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3471753 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3471753 0.2145361), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3471753 0.4290723), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1234043 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1234043 0.2145361), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1234043 0.4290723), wk = 0.0320000 k( 25) = ( 0.4000000 0.2007337 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.2007337 0.2145361), wk = 0.0320000 k( 27) = ( 0.4000000 0.2007337 0.4290723), wk = 0.0320000 k( 28) = ( 0.4000000 0.4245048 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4245048 0.2145361), wk = 0.0320000 k( 30) = ( 0.4000000 0.4245048 0.4290723), wk = 0.0320000 k( 31) = ( 0.4000000 0.6482759 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.6482759 0.2145361), wk = 0.0320000 k( 33) = ( 0.4000000 0.6482759 0.4290723), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2468085 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2468085 0.2145361), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2468085 0.4290723), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0230374 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.0230374 0.2145361), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0230374 0.4290723), 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: 90559 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 40075 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 230, 58) NL pseudopotentials 0.25 Mb ( 115, 140) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1889) G-vector shells 0.01 Mb ( 945) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.81 Mb ( 230, 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 40.7 secs per-process dynamical memory: 33.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 55.7 secs total energy = -193.33092007 Ry Harris-Foulkes estimate = -194.54453857 Ry estimated scf accuracy < 2.95146867 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.15E-03, avg # of iterations = 2.0 total cpu time spent up to now is 66.0 secs total energy = -193.72136733 Ry Harris-Foulkes estimate = -193.76277794 Ry estimated scf accuracy < 0.15194028 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.17E-04, avg # of iterations = 5.3 total cpu time spent up to now is 82.6 secs total energy = -193.75215017 Ry Harris-Foulkes estimate = -193.75525635 Ry estimated scf accuracy < 0.03176381 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.62E-05, avg # of iterations = 1.6 total cpu time spent up to now is 90.9 secs total energy = -193.75283123 Ry Harris-Foulkes estimate = -193.75300340 Ry estimated scf accuracy < 0.00603633 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 3.7 total cpu time spent up to now is 101.1 secs total energy = -193.75298146 Ry Harris-Foulkes estimate = -193.75317514 Ry estimated scf accuracy < 0.00031534 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.57E-07, avg # of iterations = 4.8 total cpu time spent up to now is 120.6 secs total energy = -193.75319685 Ry Harris-Foulkes estimate = -193.75322712 Ry estimated scf accuracy < 0.00013965 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.91E-07, avg # of iterations = 1.0 total cpu time spent up to now is 128.4 secs total energy = -193.75316823 Ry Harris-Foulkes estimate = -193.75320069 Ry estimated scf accuracy < 0.00005763 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-07, avg # of iterations = 2.7 total cpu time spent up to now is 143.0 secs total energy = -193.75319331 Ry Harris-Foulkes estimate = -193.75319560 Ry estimated scf accuracy < 0.00002105 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.38E-08, avg # of iterations = 1.0 total cpu time spent up to now is 150.8 secs total energy = -193.75318722 Ry Harris-Foulkes estimate = -193.75319361 Ry estimated scf accuracy < 0.00001414 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.95E-08, avg # of iterations = 3.0 total cpu time spent up to now is 166.1 secs total energy = -193.75319095 Ry Harris-Foulkes estimate = -193.75319132 Ry estimated scf accuracy < 0.00000145 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-09, avg # of iterations = 1.3 total cpu time spent up to now is 174.2 secs total energy = -193.75319097 Ry Harris-Foulkes estimate = -193.75319106 Ry estimated scf accuracy < 0.00000049 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 2.9 total cpu time spent up to now is 188.1 secs total energy = -193.75319104 Ry Harris-Foulkes estimate = -193.75319107 Ry estimated scf accuracy < 0.00000010 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.08E-10, avg # of iterations = 2.9 total cpu time spent up to now is 198.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5021 PWs) bands (ev): -13.6140 -13.6140 -12.8841 -12.8841 -11.3987 -11.3987 -9.9776 -9.9776 -9.9570 -9.9570 -9.6559 -9.6559 -4.5146 -4.5146 -4.2222 -4.2222 -3.9699 -3.9699 -1.2888 -1.2888 -0.8573 -0.8573 -0.8144 -0.8144 0.0654 0.0654 0.7133 0.7133 1.3996 1.3996 1.4813 1.4813 2.3981 2.3981 2.7210 2.7210 3.1167 3.1167 3.3277 3.3277 3.6403 3.6403 3.7005 3.7005 3.8600 3.8600 3.9276 3.9276 7.2337 7.2337 9.2274 9.2274 10.2319 10.2319 10.4076 10.4076 12.1666 12.1666 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 0.2145 ( 5013 PWs) bands (ev): -13.5269 -13.5269 -12.9317 -12.9317 -11.3262 -11.3262 -9.9937 -9.9937 -9.9385 -9.9385 -9.9226 -9.9226 -4.5082 -4.5082 -4.3434 -4.3434 -3.8687 -3.8687 -1.0534 -1.0534 -0.6965 -0.6965 -0.3536 -0.3536 0.4494 0.4494 0.6360 0.6360 0.9520 0.9520 1.0927 1.0927 2.3218 2.3218 2.6023 2.6023 3.2150 3.2150 3.2782 3.2782 3.6585 3.6585 3.6887 3.6887 3.8261 3.8261 3.9114 3.9114 7.8302 7.8302 9.1855 9.1855 10.4115 10.4115 10.5965 10.5965 10.8399 10.8399 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 0.4291 ( 4989 PWs) bands (ev): -13.3108 -13.3108 -13.0804 -13.0804 -11.0799 -11.0799 -10.6083 -10.6083 -9.8729 -9.8729 -9.8662 -9.8662 -4.8769 -4.8769 -4.8267 -4.8267 -2.3777 -2.3777 -0.7965 -0.7965 -0.6078 -0.6078 -0.1715 -0.1715 0.0369 0.0369 0.4743 0.4743 0.9573 0.9573 1.0753 1.0753 2.2231 2.2231 2.3181 2.3181 3.1636 3.1636 3.2740 3.2740 3.7085 3.7085 3.7817 3.7817 3.9075 3.9075 4.0373 4.0373 8.6818 8.6818 9.0600 9.0600 9.3667 9.3667 9.4236 9.4236 11.2685 11.2685 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 0.2238-0.0000 ( 5004 PWs) bands (ev): -13.5180 -13.5177 -12.8936 -12.8928 -11.4239 -11.4220 -10.6301 -10.6186 -9.6249 -9.6137 -9.5075 -9.4800 -4.5886 -4.5861 -4.3820 -4.3741 -3.1722 -3.1519 -1.6129 -1.5337 -0.9609 -0.9339 -0.7417 -0.6984 0.3901 0.4260 0.6701 0.6872 1.1302 1.1557 1.2457 1.2668 2.4163 2.4165 2.5980 2.6100 2.9985 3.0045 3.2831 3.2895 3.3230 3.3375 3.6277 3.6289 3.8142 3.8156 4.0607 4.0654 7.8224 7.8244 9.4663 9.4928 10.3652 10.3770 10.5908 10.6081 11.4832 11.4948 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 0.2238 0.2145 ( 5013 PWs) bands (ev): -13.4390 -13.4386 -12.9310 -12.9302 -11.3433 -11.3418 -10.5292 -10.5198 -9.9512 -9.9422 -9.6068 -9.5837 -4.6700 -4.6660 -3.9071 -3.9034 -3.5252 -3.5154 -1.1643 -1.1140 -0.8352 -0.8093 -0.4346 -0.4265 0.3553 0.3707 0.5866 0.5946 0.8553 0.8729 1.2743 1.2952 2.2767 2.2798 2.4378 2.4453 3.0093 3.0128 3.2914 3.2932 3.4135 3.4188 3.6264 3.6305 3.8347 3.8374 4.0313 4.0338 8.2395 8.2477 9.3625 9.3829 10.0633 10.0863 10.7482 10.7623 10.9566 10.9852 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 0.2238 0.4291 ( 4986 PWs) bands (ev): -13.2477 -13.2470 -13.0518 -13.0510 -11.0763 -11.0759 -10.5930 -10.5895 -10.2239 -10.2203 -9.8798 -9.8694 -4.6889 -4.6843 -4.2907 -4.2857 -2.4795 -2.4631 -1.1359 -1.1119 -0.4695 -0.4455 -0.1683 -0.1460 0.0067 0.0222 0.5691 0.6006 0.7348 0.7501 1.1733 1.1814 2.1587 2.1649 2.2354 2.2446 3.0352 3.0393 3.1379 3.1438 3.5121 3.5160 3.6033 3.6075 3.9915 3.9964 4.0821 4.0889 8.9483 8.9618 9.1898 9.1959 9.3523 9.3594 9.8877 9.9159 11.2674 11.2771 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 0.4475-0.0000 ( 5019 PWs) bands (ev): -13.2991 -13.2988 -12.9564 -12.9558 -11.4750 -11.4727 -11.1007 -11.0957 -9.5169 -9.4944 -9.4095 -9.3800 -4.5743 -4.5726 -4.2176 -4.2126 -2.1146 -2.1017 -1.9193 -1.8636 -1.2847 -1.2527 -0.4993 -0.4754 0.3417 0.3850 0.6585 0.6879 0.7522 0.7553 1.1594 1.1616 2.2533 2.2618 2.5314 2.5365 2.6070 2.6102 3.0680 3.0736 3.2740 3.2799 3.6819 3.6838 3.7736 3.7739 4.1456 4.1464 8.9081 8.9166 9.7516 9.7779 10.6377 10.6553 10.6861 10.7173 11.1290 11.1530 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 0.4475 0.2145 ( 5011 PWs) bands (ev): -13.2445 -13.2441 -12.9658 -12.9653 -11.3625 -11.3605 -11.0026 -10.9982 -9.8196 -9.8029 -9.6423 -9.6196 -4.4062 -4.4043 -3.8817 -3.8729 -2.4520 -2.4418 -1.4996 -1.4708 -1.0764 -1.0543 -0.7700 -0.7518 0.2294 0.2541 0.6188 0.6341 0.9368 0.9529 1.3147 1.3251 2.0563 2.0607 2.2735 2.2849 2.8582 2.8624 3.1125 3.1159 3.1864 3.1890 3.6621 3.6644 3.8760 3.8785 4.1135 4.1152 8.9244 8.9382 9.5144 9.5282 9.8030 9.8262 10.9427 10.9454 11.3265 11.3438 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 0.4475 0.4291 ( 5002 PWs) bands (ev): -13.1218 -13.1212 -13.0146 -13.0140 -11.0278 -11.0273 -10.7352 -10.7330 -10.3881 -10.3820 -10.1479 -10.1384 -4.0074 -4.0008 -3.4675 -3.4636 -2.7295 -2.7159 -1.8828 -1.8616 -0.4608 -0.4387 -0.1693 -0.1605 0.3097 0.3315 0.5732 0.6015 0.8300 0.8603 1.0556 1.0769 1.8321 1.8363 2.0065 2.0215 2.9376 2.9426 2.9915 2.9962 3.3110 3.3145 3.5159 3.5190 4.0123 4.0145 4.0659 4.0702 9.2899 9.3211 9.5032 9.5084 9.6631 9.6986 10.4357 10.4578 11.0840 11.0981 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 0.1004-0.0000 ( 5004 PWs) bands (ev): -13.5180 -13.5177 -12.8936 -12.8928 -11.4239 -11.4220 -10.6301 -10.6186 -9.6249 -9.6137 -9.5075 -9.4800 -4.5886 -4.5861 -4.3820 -4.3741 -3.1722 -3.1519 -1.6129 -1.5337 -0.9609 -0.9339 -0.7417 -0.6984 0.3901 0.4260 0.6701 0.6872 1.1302 1.1557 1.2457 1.2668 2.4163 2.4165 2.5980 2.6100 2.9985 3.0045 3.2831 3.2895 3.3230 3.3375 3.6277 3.6289 3.8142 3.8156 4.0607 4.0654 7.8224 7.8244 9.4663 9.4928 10.3652 10.3770 10.5908 10.6081 11.4832 11.4948 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 0.1004 0.2145 ( 5013 PWs) bands (ev): -13.4390 -13.4386 -12.9310 -12.9302 -11.3433 -11.3418 -10.5292 -10.5198 -9.9512 -9.9422 -9.6068 -9.5837 -4.6700 -4.6660 -3.9071 -3.9034 -3.5252 -3.5154 -1.1643 -1.1140 -0.8352 -0.8093 -0.4346 -0.4265 0.3553 0.3707 0.5866 0.5946 0.8553 0.8729 1.2743 1.2952 2.2767 2.2798 2.4378 2.4453 3.0093 3.0128 3.2914 3.2932 3.4135 3.4188 3.6264 3.6305 3.8347 3.8374 4.0313 4.0338 8.2395 8.2477 9.3625 9.3829 10.0633 10.0863 10.7482 10.7623 10.9566 10.9852 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 0.1004 0.4291 ( 4986 PWs) bands (ev): -13.2477 -13.2470 -13.0518 -13.0510 -11.0763 -11.0759 -10.5930 -10.5895 -10.2239 -10.2203 -9.8798 -9.8694 -4.6889 -4.6843 -4.2907 -4.2857 -2.4795 -2.4631 -1.1359 -1.1119 -0.4695 -0.4455 -0.1683 -0.1460 0.0067 0.0222 0.5691 0.6006 0.7348 0.7501 1.1733 1.1814 2.1587 2.1649 2.2354 2.2446 3.0352 3.0393 3.1379 3.1438 3.5121 3.5160 3.6033 3.6075 3.9915 3.9964 4.0821 4.0889 8.9483 8.9618 9.1898 9.1959 9.3523 9.3594 9.8877 9.9159 11.2674 11.2771 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 0.3241-0.0000 ( 5008 PWs) bands (ev): -13.3880 -13.3874 -12.8943 -12.8940 -11.3455 -11.3398 -11.1750 -11.1707 -9.5190 -9.4960 -9.3955 -9.3652 -4.7002 -4.6979 -4.1573 -4.1498 -2.2922 -2.2644 -1.8358 -1.7648 -1.4480 -1.3961 -0.1922 -0.1663 0.1419 0.1723 0.5958 0.6333 0.9695 0.9823 1.1371 1.1849 2.2441 2.2521 2.4499 2.4591 2.6127 2.6207 3.1861 3.1949 3.3914 3.3993 3.6237 3.6238 3.8514 3.8523 4.0841 4.0883 8.5257 8.5327 9.9999 10.0078 10.4882 10.5053 10.5437 10.5601 11.1742 11.1851 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 0.3241 0.2145 ( 4988 PWs) bands (ev): -13.3235 -13.3228 -12.9232 -12.9228 -11.2020 -11.1979 -11.0948 -11.0914 -9.8036 -9.7869 -9.6467 -9.6238 -4.5778 -4.5765 -3.7153 -3.7115 -2.6946 -2.6832 -1.3518 -1.2850 -1.1985 -1.1501 -0.5717 -0.5686 -0.0628 -0.0530 0.8090 0.8200 0.9085 0.9151 1.3850 1.3932 2.0145 2.0148 2.2801 2.2802 2.8963 2.9016 3.1248 3.1339 3.5301 3.5339 3.6151 3.6152 3.7791 3.7791 4.0645 4.0657 8.6379 8.6420 9.5481 9.5552 9.7341 9.7372 11.0950 11.1247 11.2992 11.3138 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 0.3241 0.4291 ( 4995 PWs) bands (ev): -13.1702 -13.1692 -13.0167 -13.0160 -10.8308 -10.8306 -10.7945 -10.7938 -10.3634 -10.3566 -10.2147 -10.2046 -4.1647 -4.1591 -3.4725 -3.4697 -2.7626 -2.7421 -1.7055 -1.6828 -0.4044 -0.3653 -0.3551 -0.3068 0.1350 0.1417 0.5756 0.6120 0.7297 0.7404 1.2794 1.3065 1.7937 1.7968 2.0075 2.0165 3.0683 3.0731 3.1579 3.1608 3.5782 3.5800 3.6376 3.6390 3.7394 3.7473 3.9647 3.9713 9.1056 9.1172 9.3522 9.3602 9.5186 9.5411 10.5134 10.5466 11.0716 11.0792 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 0.5479-0.0000 ( 5017 PWs) bands (ev): -13.1957 -13.1951 -12.9408 -12.9407 -11.8270 -11.8243 -10.8953 -10.8873 -9.5227 -9.4999 -9.4379 -9.4086 -4.6970 -4.6950 -3.9063 -3.9021 -1.9177 -1.8646 -1.6764 -1.6538 -1.4085 -1.3873 -0.8816 -0.8645 0.0491 0.1025 0.4485 0.4607 1.0901 1.1053 1.5549 1.5853 1.9514 1.9603 2.3637 2.3764 2.5473 2.5524 3.1772 3.1803 3.2961 3.3041 3.6883 3.6932 3.8498 3.8524 4.0406 4.0423 9.3056 9.3169 9.6734 9.6798 10.5133 10.5332 10.8477 10.8778 11.0004 11.0084 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 0.5479 0.2145 ( 5004 PWs) bands (ev): -13.1546 -13.1539 -12.9471 -12.9469 -11.6810 -11.6793 -10.8113 -10.8049 -9.8676 -9.8506 -9.6476 -9.6251 -4.3183 -4.3123 -3.7910 -3.7838 -1.9987 -1.9893 -1.5835 -1.5622 -1.3300 -1.2977 -1.1083 -1.0805 0.4117 0.4330 0.5127 0.5203 0.9587 0.9676 1.6136 1.6224 1.8561 1.8619 2.1143 2.1262 2.7855 2.7896 3.1378 3.1403 3.3493 3.3543 3.6594 3.6632 3.8475 3.8490 3.9960 3.9998 9.1182 9.1275 9.4431 9.4566 9.8763 9.8946 10.8451 10.8620 11.4235 11.4311 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 0.5479 0.4291 ( 4995 PWs) bands (ev): -13.0629 -13.0621 -12.9830 -12.9825 -11.2516 -11.2502 -10.6472 -10.6414 -10.4738 -10.4690 -10.1006 -10.0914 -3.6160 -3.6131 -3.3283 -3.3197 -2.7471 -2.7434 -2.3391 -2.3274 -0.4104 -0.3874 -0.2160 -0.1824 0.4286 0.4487 0.5914 0.6058 0.8350 0.8382 1.2180 1.2585 1.6473 1.6509 1.8689 1.8805 3.0035 3.0090 3.1060 3.1089 3.3945 3.3999 3.5282 3.5329 3.8243 3.8264 3.8876 3.8908 9.2038 9.2200 9.6362 9.6534 9.8171 9.8438 10.5849 10.6063 11.0044 11.0258 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 ( 5007 PWs) bands (ev): -13.2755 -13.2754 -12.9294 -12.9283 -11.8834 -11.8820 -10.4877 -10.4743 -9.6596 -9.6501 -9.5196 -9.4930 -4.7385 -4.7375 -3.8963 -3.8880 -2.6470 -2.6254 -1.7362 -1.6607 -0.9291 -0.8871 -0.7937 -0.7537 -0.0692 -0.0307 0.3103 0.3258 1.4717 1.4846 1.5237 1.5350 2.0708 2.0920 2.4646 2.4673 2.6913 2.7076 3.2431 3.2539 3.3929 3.3982 3.5756 3.5766 3.8131 3.8171 4.0893 4.0949 8.5964 8.6012 9.4888 9.5280 10.4950 10.5109 10.8607 10.8897 11.0010 11.0176 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 0.2145 ( 5009 PWs) bands (ev): -13.2183 -13.2179 -12.9407 -12.9395 -11.7680 -11.7670 -10.4246 -10.4134 -10.0163 -10.0061 -9.6195 -9.5964 -4.3458 -4.3388 -3.9480 -3.9367 -3.0722 -3.0598 -1.2520 -1.2094 -0.8855 -0.8712 -0.5165 -0.4955 0.1424 0.1756 0.4063 0.4221 1.0640 1.0850 1.5918 1.6165 1.9303 1.9413 2.2565 2.2667 2.7867 2.7962 3.2305 3.2328 3.3604 3.3682 3.5475 3.5486 3.8699 3.8713 4.0457 4.0469 8.9012 8.9137 9.4803 9.5113 9.9933 10.0152 10.6354 10.6610 11.2200 11.2443 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 0.4291 ( 4997 PWs) bands (ev): -13.0940 -13.0932 -12.9897 -12.9886 -11.4019 -11.4009 -10.7899 -10.7861 -10.1515 -10.1471 -9.8660 -9.8559 -4.2639 -4.2557 -3.9077 -3.8974 -2.7068 -2.6911 -1.5758 -1.5582 -0.3304 -0.3116 0.0058 0.0254 0.3708 0.3899 0.5563 0.5673 0.8676 0.8862 1.0096 1.0414 1.9130 1.9225 2.0767 2.0919 2.9174 2.9256 3.0623 3.0673 3.3320 3.3399 3.4173 3.4209 3.9664 3.9702 4.0416 4.0449 9.1002 9.1046 9.5275 9.5445 9.7119 9.7324 10.1181 10.1394 11.0639 11.0909 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 = 0.2000-0.1234-0.0000 ( 5009 PWs) bands (ev): -13.4746 -13.4744 -12.8943 -12.8929 -11.6795 -11.6788 -9.9672 -9.9621 -9.9416 -9.9375 -9.6605 -9.6477 -4.7050 -4.7050 -3.8565 -3.8477 -3.6328 -3.6208 -1.3497 -1.3311 -0.9706 -0.9549 -0.5694 -0.5675 -0.0818 -0.0766 0.2146 0.2482 1.5962 1.6133 1.6508 1.6536 2.3353 2.3518 2.4279 2.4329 3.1859 3.1967 3.2792 3.2831 3.3514 3.3524 3.6261 3.6262 3.8001 3.8019 4.0055 4.0079 7.8415 7.8437 9.2067 9.2430 10.5164 10.5173 10.5802 10.5972 11.4174 11.4299 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 = 0.2000-0.1234 0.2145 ( 4990 PWs) bands (ev): -13.3966 -13.3962 -12.9260 -12.9245 -11.5886 -11.5883 -10.1034 -10.0980 -9.9294 -9.9285 -9.8465 -9.8372 -4.3403 -4.3396 -4.1859 -4.1794 -3.7367 -3.7255 -1.1081 -1.0987 -0.4710 -0.4586 -0.4381 -0.4193 0.2189 0.2435 0.2450 0.2699 1.1496 1.1630 1.3405 1.3480 2.3018 2.3062 2.3808 2.3809 3.0719 3.0812 3.2313 3.2363 3.4004 3.4040 3.5158 3.5161 3.9571 3.9576 3.9647 3.9672 8.3707 8.3722 9.2478 9.2778 10.4142 10.4178 10.6308 10.6313 10.8445 10.8664 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 = 0.2000-0.1234 0.4291 ( 4990 PWs) bands (ev): -13.2119 -13.2110 -13.0315 -13.0303 -11.2900 -11.2892 -10.7481 -10.7470 -9.8708 -9.8697 -9.8473 -9.8453 -4.6084 -4.6069 -4.5991 -4.5969 -2.4870 -2.4802 -1.1641 -1.1566 -0.2631 -0.2372 -0.1732 -0.1647 0.2316 0.2455 0.6346 0.6603 0.8015 0.8344 0.9630 0.9673 2.2539 2.2601 2.2859 2.2934 3.0405 3.0520 3.1309 3.1404 3.3202 3.3225 3.3863 3.3865 4.1076 4.1099 4.1259 4.1278 9.0687 9.0700 9.1168 9.1168 9.5104 9.5134 9.6445 9.6647 11.3281 11.3482 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 0.2007-0.0000 ( 5019 PWs) bands (ev): -13.2991 -13.2988 -12.9564 -12.9558 -11.4750 -11.4727 -11.1007 -11.0957 -9.5169 -9.4944 -9.4095 -9.3800 -4.5743 -4.5726 -4.2176 -4.2126 -2.1146 -2.1017 -1.9193 -1.8636 -1.2847 -1.2527 -0.4993 -0.4754 0.3417 0.3850 0.6585 0.6879 0.7522 0.7553 1.1594 1.1616 2.2533 2.2618 2.5314 2.5365 2.6070 2.6102 3.0680 3.0736 3.2740 3.2799 3.6819 3.6838 3.7736 3.7739 4.1456 4.1464 8.9081 8.9166 9.7516 9.7779 10.6377 10.6553 10.6861 10.7173 11.1290 11.1530 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 0.2007 0.2145 ( 5011 PWs) bands (ev): -13.2445 -13.2441 -12.9658 -12.9653 -11.3625 -11.3605 -11.0026 -10.9982 -9.8196 -9.8029 -9.6423 -9.6196 -4.4062 -4.4043 -3.8817 -3.8729 -2.4520 -2.4418 -1.4996 -1.4708 -1.0764 -1.0543 -0.7700 -0.7518 0.2294 0.2541 0.6188 0.6341 0.9368 0.9529 1.3147 1.3251 2.0563 2.0607 2.2735 2.2849 2.8582 2.8624 3.1125 3.1159 3.1864 3.1890 3.6621 3.6644 3.8760 3.8785 4.1135 4.1152 8.9244 8.9382 9.5144 9.5282 9.8030 9.8262 10.9427 10.9454 11.3265 11.3438 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 0.2007 0.4291 ( 5002 PWs) bands (ev): -13.1218 -13.1212 -13.0146 -13.0140 -11.0278 -11.0273 -10.7352 -10.7330 -10.3881 -10.3820 -10.1479 -10.1384 -4.0074 -4.0008 -3.4675 -3.4636 -2.7295 -2.7159 -1.8828 -1.8616 -0.4608 -0.4387 -0.1693 -0.1605 0.3097 0.3315 0.5732 0.6015 0.8300 0.8603 1.0556 1.0769 1.8321 1.8363 2.0065 2.0215 2.9376 2.9426 2.9915 2.9962 3.3110 3.3145 3.5159 3.5190 4.0123 4.0145 4.0659 4.0702 9.2899 9.3211 9.5032 9.5084 9.6631 9.6986 10.4357 10.4578 11.0840 11.0981 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 0.4245-0.0000 ( 5017 PWs) bands (ev): -13.1957 -13.1951 -12.9408 -12.9407 -11.8270 -11.8243 -10.8953 -10.8873 -9.5227 -9.4999 -9.4379 -9.4086 -4.6970 -4.6950 -3.9063 -3.9021 -1.9177 -1.8646 -1.6764 -1.6538 -1.4085 -1.3873 -0.8816 -0.8645 0.0491 0.1025 0.4485 0.4607 1.0901 1.1053 1.5549 1.5853 1.9514 1.9603 2.3637 2.3764 2.5473 2.5524 3.1772 3.1803 3.2961 3.3041 3.6883 3.6932 3.8498 3.8524 4.0406 4.0423 9.3056 9.3169 9.6734 9.6798 10.5133 10.5332 10.8477 10.8778 11.0004 11.0084 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 0.4245 0.2145 ( 5004 PWs) bands (ev): -13.1546 -13.1539 -12.9471 -12.9469 -11.6810 -11.6793 -10.8113 -10.8049 -9.8676 -9.8506 -9.6476 -9.6251 -4.3183 -4.3123 -3.7910 -3.7838 -1.9987 -1.9893 -1.5835 -1.5622 -1.3300 -1.2977 -1.1083 -1.0805 0.4117 0.4330 0.5127 0.5203 0.9587 0.9676 1.6136 1.6224 1.8561 1.8619 2.1143 2.1262 2.7855 2.7896 3.1378 3.1403 3.3493 3.3543 3.6594 3.6632 3.8475 3.8490 3.9960 3.9998 9.1182 9.1275 9.4431 9.4566 9.8763 9.8946 10.8451 10.8620 11.4235 11.4311 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 0.4245 0.4291 ( 4995 PWs) bands (ev): -13.0629 -13.0621 -12.9830 -12.9825 -11.2516 -11.2502 -10.6472 -10.6414 -10.4738 -10.4690 -10.1006 -10.0914 -3.6160 -3.6131 -3.3283 -3.3197 -2.7471 -2.7434 -2.3391 -2.3274 -0.4104 -0.3874 -0.2160 -0.1824 0.4286 0.4487 0.5914 0.6058 0.8350 0.8382 1.2180 1.2585 1.6473 1.6509 1.8689 1.8805 3.0035 3.0090 3.1060 3.1089 3.3945 3.3999 3.5282 3.5329 3.8243 3.8264 3.8876 3.8908 9.2038 9.2200 9.6362 9.6534 9.8171 9.8438 10.5849 10.6063 11.0044 11.0258 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 0.6483-0.0000 ( 4994 PWs) bands (ev): -13.0537 -13.0530 -12.9139 -12.9136 -12.2556 -12.2547 -10.4029 -10.3888 -9.6839 -9.6715 -9.5400 -9.5109 -4.8117 -4.8100 -3.5421 -3.5400 -2.2195 -2.1994 -1.7542 -1.6821 -1.0745 -1.0414 -0.7896 -0.7806 -0.6013 -0.5405 0.3890 0.3934 1.4333 1.4373 1.6768 1.6932 2.0993 2.1412 2.3856 2.3946 2.4138 2.4188 3.2318 3.2490 3.2614 3.2669 3.5988 3.6045 3.8904 3.8919 4.1666 4.1704 9.0691 9.0750 9.7612 9.7752 10.0735 10.0747 10.7695 10.7759 11.3444 11.4030 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 0.6483 0.2145 ( 4984 PWs) bands (ev): -13.0312 -13.0305 -12.9182 -12.9180 -12.0913 -12.0908 -10.3345 -10.3229 -10.0900 -10.0811 -9.6325 -9.6092 -4.2344 -4.2305 -3.7981 -3.7919 -2.7695 -2.7676 -1.1184 -1.0863 -1.0727 -1.0373 -0.8273 -0.7927 -0.0654 -0.0317 0.5029 0.5052 1.3611 1.3807 1.5298 1.5303 1.9295 1.9407 2.0419 2.0430 2.6488 2.6519 3.1284 3.1317 3.3982 3.4025 3.6486 3.6519 3.8034 3.8035 4.0578 4.0593 9.3096 9.3209 9.4961 9.5149 10.1825 10.1951 10.2330 10.2350 11.2312 11.2433 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 0.6483 0.4291 ( 5008 PWs) bands (ev): -12.9815 -12.9809 -12.9384 -12.9381 -11.6147 -11.6137 -10.8880 -10.8840 -10.1367 -10.1333 -9.8674 -9.8578 -3.8927 -3.8925 -3.5167 -3.5105 -3.0220 -3.0105 -1.8549 -1.8472 -0.2209 -0.1886 -0.0363 -0.0026 0.3774 0.3778 0.6555 0.6601 0.8434 0.8490 1.3400 1.3754 1.6259 1.6295 1.8398 1.8414 2.9002 2.9027 3.0669 3.0673 3.4469 3.4488 3.5680 3.5709 3.7266 3.7304 3.8474 3.8496 9.0937 9.0952 9.5901 9.6086 10.0249 10.0457 10.4746 10.4930 10.7674 10.7685 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 = 0.4000-0.2468-0.0000 ( 4987 PWs) bands (ev): -13.1205 -13.1203 -12.9097 -12.9088 -12.2333 -12.2331 -9.9587 -9.9573 -9.8625 -9.8520 -9.7174 -9.7029 -4.8419 -4.8411 -3.1842 -3.1761 -3.1627 -3.1540 -1.3320 -1.3100 -1.1254 -1.1124 -0.4667 -0.4554 -0.4463 -0.4247 -0.0757 -0.0751 1.4375 1.4411 1.9367 1.9407 2.1032 2.1061 2.3656 2.3690 2.6467 2.6550 3.1586 3.1604 3.3872 3.3874 3.4147 3.4150 4.0983 4.0998 4.1442 4.1456 8.6518 8.6534 9.5288 9.5669 10.2088 10.2357 10.9123 10.9173 11.2891 11.2920 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 = 0.4000-0.2468 0.2145 ( 5005 PWs) bands (ev): -13.0809 -13.0805 -12.9158 -12.9149 -12.0924 -12.0923 -10.1630 -10.1610 -9.9337 -9.9330 -9.8218 -9.8171 -4.2498 -4.2484 -3.6044 -3.5986 -3.5724 -3.5630 -0.9935 -0.9822 -0.5420 -0.5016 -0.3879 -0.3878 -0.3161 -0.2696 0.1034 0.1103 1.3978 1.4091 1.6821 1.6938 1.8189 1.8227 2.1632 2.1656 2.6791 2.6842 3.1092 3.1110 3.4007 3.4019 3.5115 3.5125 3.9768 3.9772 4.1021 4.1024 9.1416 9.1423 9.5586 9.5880 10.1752 10.1824 10.3266 10.3292 10.9928 11.0137 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 = 0.4000-0.2468 0.4291 ( 5008 PWs) bands (ev): -13.0028 -13.0020 -12.9429 -12.9420 -11.6569 -11.6561 -10.9538 -10.9528 -9.8808 -9.8801 -9.8391 -9.8379 -4.1259 -4.1243 -4.0912 -4.0883 -2.7882 -2.7836 -1.5182 -1.5163 -0.0685 -0.0641 0.1021 0.1188 0.3707 0.3712 0.5222 0.5433 0.8117 0.8258 1.2048 1.2115 1.8228 1.8237 1.9526 1.9541 2.8427 2.8458 3.0231 3.0241 3.3471 3.3488 3.4277 3.4321 3.9321 3.9323 4.0181 4.0183 9.1652 9.1654 9.2765 9.2783 10.0794 10.0919 10.1885 10.2262 11.0150 11.0645 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 = 0.4000-0.0230-0.0000 ( 5007 PWs) bands (ev): -13.2755 -13.2754 -12.9294 -12.9283 -11.8834 -11.8820 -10.4877 -10.4743 -9.6596 -9.6501 -9.5196 -9.4930 -4.7385 -4.7375 -3.8963 -3.8880 -2.6470 -2.6254 -1.7362 -1.6607 -0.9291 -0.8871 -0.7937 -0.7537 -0.0692 -0.0307 0.3103 0.3258 1.4717 1.4846 1.5237 1.5350 2.0708 2.0920 2.4646 2.4673 2.6913 2.7076 3.2431 3.2539 3.3929 3.3982 3.5756 3.5766 3.8131 3.8171 4.0893 4.0949 8.5964 8.6012 9.4888 9.5280 10.4950 10.5109 10.8607 10.8897 11.0010 11.0176 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 = 0.4000-0.0230 0.2145 ( 5009 PWs) bands (ev): -13.2183 -13.2179 -12.9407 -12.9395 -11.7680 -11.7670 -10.4246 -10.4134 -10.0163 -10.0061 -9.6195 -9.5964 -4.3458 -4.3388 -3.9480 -3.9367 -3.0722 -3.0598 -1.2520 -1.2094 -0.8855 -0.8712 -0.5165 -0.4955 0.1424 0.1756 0.4063 0.4221 1.0640 1.0850 1.5918 1.6165 1.9303 1.9413 2.2565 2.2667 2.7867 2.7962 3.2305 3.2328 3.3604 3.3682 3.5475 3.5486 3.8699 3.8713 4.0457 4.0469 8.9012 8.9137 9.4803 9.5113 9.9933 10.0152 10.6354 10.6610 11.2200 11.2444 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 = 0.4000-0.0230 0.4291 ( 4997 PWs) bands (ev): -13.0940 -13.0932 -12.9897 -12.9886 -11.4019 -11.4009 -10.7899 -10.7861 -10.1515 -10.1471 -9.8660 -9.8559 -4.2639 -4.2557 -3.9077 -3.8974 -2.7068 -2.6911 -1.5758 -1.5582 -0.3304 -0.3116 0.0058 0.0254 0.3708 0.3899 0.5563 0.5673 0.8676 0.8862 1.0096 1.0414 1.9130 1.9225 2.0767 2.0919 2.9174 2.9256 3.0623 3.0673 3.3320 3.3399 3.4173 3.4209 3.9664 3.9702 4.0416 4.0449 9.1002 9.1046 9.5275 9.5445 9.7119 9.7324 10.1181 10.1394 11.0639 11.0909 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 5.7351 ev ! total energy = -193.75319106 Ry Harris-Foulkes estimate = -193.75319106 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -56.62917263 Ry hartree contribution = 54.21846523 Ry xc contribution = -64.82566989 Ry ewald contribution = -126.51681376 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Ge2N2O.save init_run : 6.90s CPU 18.66s WALL ( 1 calls) electrons : 150.99s CPU 158.78s WALL ( 1 calls) Called by init_run: wfcinit : 4.02s CPU 6.14s WALL ( 1 calls) potinit : 0.38s CPU 1.73s WALL ( 1 calls) Called by electrons: c_bands : 131.96s CPU 135.55s WALL ( 13 calls) sum_band : 17.01s CPU 18.22s WALL ( 13 calls) v_of_rho : 0.37s CPU 1.27s WALL ( 14 calls) v_h : 0.02s CPU 0.02s WALL ( 14 calls) v_xc : 0.35s CPU 0.84s WALL ( 14 calls) newd : 1.45s CPU 1.57s WALL ( 14 calls) mix_rho : 0.46s CPU 1.53s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.41s WALL ( 1053 calls) cegterg : 128.36s CPU 131.81s WALL ( 507 calls) Called by sum_band: sum_band:bec : 0.92s CPU 1.12s WALL ( 507 calls) addusdens : 0.49s CPU 0.60s WALL ( 13 calls) Called by *egterg: h_psi : 68.14s CPU 70.31s WALL ( 1910 calls) s_psi : 5.66s CPU 5.76s WALL ( 1910 calls) g_psi : 0.16s CPU 0.18s WALL ( 1364 calls) cdiaghg : 34.26s CPU 33.97s WALL ( 1871 calls) cegterg:over : 10.41s CPU 10.09s WALL ( 1364 calls) cegterg:upda : 2.15s CPU 2.62s WALL ( 1364 calls) cegterg:last : 1.13s CPU 1.31s WALL ( 507 calls) Called by h_psi: h_psi:vloc : 53.57s CPU 54.52s WALL ( 1910 calls) h_psi:vnl : 14.50s CPU 15.60s WALL ( 1910 calls) add_vuspsi : 4.43s CPU 5.08s WALL ( 1910 calls) General routines calbec : 13.74s CPU 13.97s WALL ( 2417 calls) fft : 0.68s CPU 1.83s WALL ( 418 calls) ffts : 0.07s CPU 0.06s WALL ( 108 calls) fftw : 59.30s CPU 60.56s WALL ( 363768 calls) interpolate : 0.14s CPU 0.16s WALL ( 108 calls) Parallel routines fft_scatter : 37.45s CPU 38.35s WALL ( 364294 calls) PWSCF : 2m47.00s CPU 3m41.97s WALL This run was terminated on: 17:12:39 24Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=