Program PWSCF v.5.1.1 starts on 24Nov2015 at 17: 9:21 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 1891 832 128 Max 52 30 9 1896 846 133 Sum 2469 1433 417 90867 40163 6275 bravais-lattice index = 14 lattice parameter (alat) = 10.3417 a.u. unit-cell volume = 921.5757 (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)= 10.341707 celldm(2)= 1.000000 celldm(3)= 0.932281 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.448601 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.448601 0.893732 0.000000 ) a(3) = ( 0.000000 0.000000 0.932281 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.501942 -0.000000 ) b(2) = ( 0.000000 1.118904 -0.000000 ) b(3) = ( 0.000000 0.000000 1.072637 ) 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 ) ( -0.4661407 ) 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 0.2145275), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4290550), wk = 0.0160000 k( 4) = ( 0.0000000 0.2237808 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2237808 0.2145275), wk = 0.0320000 k( 6) = ( 0.0000000 0.2237808 0.4290550), wk = 0.0320000 k( 7) = ( 0.0000000 0.4475615 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4475615 0.2145275), wk = 0.0320000 k( 9) = ( 0.0000000 0.4475615 0.4290550), wk = 0.0320000 k( 10) = ( 0.2000000 0.1003884 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.1003884 0.2145275), wk = 0.0320000 k( 12) = ( 0.2000000 0.1003884 0.4290550), wk = 0.0320000 k( 13) = ( 0.2000000 0.3241691 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.3241691 0.2145275), wk = 0.0320000 k( 15) = ( 0.2000000 0.3241691 0.4290550), wk = 0.0320000 k( 16) = ( 0.2000000 0.5479499 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.5479499 0.2145275), wk = 0.0320000 k( 18) = ( 0.2000000 0.5479499 0.4290550), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3471731 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3471731 0.2145275), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3471731 0.4290550), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1233924 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1233924 0.2145275), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1233924 0.4290550), wk = 0.0320000 k( 25) = ( 0.4000000 0.2007768 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.2007768 0.2145275), wk = 0.0320000 k( 27) = ( 0.4000000 0.2007768 0.4290550), wk = 0.0320000 k( 28) = ( 0.4000000 0.4245575 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4245575 0.2145275), wk = 0.0320000 k( 30) = ( 0.4000000 0.4245575 0.4290550), wk = 0.0320000 k( 31) = ( 0.4000000 0.6483383 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.6483383 0.2145275), wk = 0.0320000 k( 33) = ( 0.4000000 0.6483383 0.4290550), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2467848 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2467848 0.2145275), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2467848 0.4290550), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0230040 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.0230040 0.2145275), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0230040 0.4290550), 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: 90867 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 40163 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 224, 58) NL pseudopotentials 0.24 Mb ( 112, 140) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1893) G-vector shells 0.01 Mb ( 972) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.79 Mb ( 224, 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: 33.3 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 55.7 secs total energy = -193.21519579 Ry Harris-Foulkes estimate = -194.46400482 Ry estimated scf accuracy < 3.03562535 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.32E-03, avg # of iterations = 2.0 total cpu time spent up to now is 66.2 secs total energy = -193.60763888 Ry Harris-Foulkes estimate = -193.65277057 Ry estimated scf accuracy < 0.15852826 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.30E-04, avg # of iterations = 5.2 total cpu time spent up to now is 82.6 secs total energy = -193.64121758 Ry Harris-Foulkes estimate = -193.64473890 Ry estimated scf accuracy < 0.03176893 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.62E-05, avg # of iterations = 1.9 total cpu time spent up to now is 91.3 secs total energy = -193.64233698 Ry Harris-Foulkes estimate = -193.64239787 Ry estimated scf accuracy < 0.00476903 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.94E-06, avg # of iterations = 5.1 total cpu time spent up to now is 104.5 secs total energy = -193.64256285 Ry Harris-Foulkes estimate = -193.64289222 Ry estimated scf accuracy < 0.00072109 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-06, avg # of iterations = 4.1 total cpu time spent up to now is 117.1 secs total energy = -193.64270591 Ry Harris-Foulkes estimate = -193.64271278 Ry estimated scf accuracy < 0.00004675 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.74E-08, avg # of iterations = 2.8 total cpu time spent up to now is 128.1 secs total energy = -193.64269829 Ry Harris-Foulkes estimate = -193.64271784 Ry estimated scf accuracy < 0.00004543 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.46E-08, avg # of iterations = 3.2 total cpu time spent up to now is 139.5 secs total energy = -193.64270909 Ry Harris-Foulkes estimate = -193.64271075 Ry estimated scf accuracy < 0.00000508 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 3.0 total cpu time spent up to now is 150.0 secs total energy = -193.64271022 Ry Harris-Foulkes estimate = -193.64271003 Ry estimated scf accuracy < 0.00000028 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.84E-10, avg # of iterations = 3.8 total cpu time spent up to now is 166.3 secs total energy = -193.64271046 Ry Harris-Foulkes estimate = -193.64271057 Ry estimated scf accuracy < 0.00000038 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.84E-10, avg # of iterations = 1.2 total cpu time spent up to now is 174.3 secs total energy = -193.64271047 Ry Harris-Foulkes estimate = -193.64271049 Ry estimated scf accuracy < 0.00000008 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-10, avg # of iterations = 3.5 total cpu time spent up to now is 188.2 secs total energy = -193.64271052 Ry Harris-Foulkes estimate = -193.64271053 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.08E-11, avg # of iterations = 1.0 total cpu time spent up to now is 196.0 secs total energy = -193.64271052 Ry Harris-Foulkes estimate = -193.64271052 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.55E-11, avg # of iterations = 2.1 total cpu time spent up to now is 205.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5037 PWs) bands (ev): -13.7249 -13.7249 -12.9834 -12.9834 -11.4672 -11.4672 -10.1961 -10.1961 -10.1232 -10.1232 -9.7736 -9.7736 -4.7323 -4.7323 -3.9941 -3.9941 -3.7893 -3.7893 -1.4643 -1.4643 -1.1352 -1.1352 -0.7613 -0.7613 0.0582 0.0582 0.7531 0.7531 1.1075 1.1075 1.6295 1.6295 2.2608 2.2608 2.6662 2.6662 3.1446 3.1446 3.2994 3.2994 3.6200 3.6200 3.6863 3.6863 3.6940 3.6940 3.8520 3.8520 7.2692 7.2692 9.4134 9.4134 9.9235 9.9235 10.5146 10.5146 12.0773 12.0773 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 ( 5047 PWs) bands (ev): -13.6381 -13.6381 -13.0332 -13.0332 -11.3964 -11.3964 -10.1578 -10.1578 -10.1045 -10.1045 -10.0940 -10.0940 -4.3107 -4.3107 -4.1960 -4.1960 -4.1010 -4.1010 -1.1856 -1.1856 -0.6566 -0.6566 -0.5759 -0.5759 0.4206 0.4206 0.6172 0.6172 0.6528 0.6528 1.2400 1.2400 2.2647 2.2647 2.5171 2.5171 3.1980 3.1980 3.3131 3.3131 3.6004 3.6004 3.6657 3.6657 3.6818 3.6818 3.9001 3.9001 7.8313 7.8313 9.3307 9.3307 10.3820 10.3820 10.4510 10.4510 10.7762 10.7762 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 ( 5005 PWs) bands (ev): -13.4214 -13.4214 -13.1870 -13.1870 -11.1570 -11.1570 -10.6996 -10.6996 -10.0849 -10.0849 -10.0611 -10.0611 -4.7125 -4.7125 -4.6839 -4.6839 -2.6449 -2.6449 -1.0440 -1.0440 -0.6967 -0.6967 -0.2588 -0.2588 0.0513 0.0513 0.5762 0.5762 0.8472 0.8472 0.9988 0.9988 2.1746 2.1746 2.2387 2.2387 3.1962 3.1962 3.3225 3.3225 3.6135 3.6135 3.6787 3.6787 3.8743 3.8743 4.0150 4.0150 8.7025 8.7025 9.1526 9.1526 9.3020 9.3020 9.3506 9.3506 11.1894 11.1894 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 ( 5016 PWs) bands (ev): -13.6331 -13.6328 -12.9961 -12.9952 -11.4996 -11.4964 -10.7771 -10.7628 -9.7479 -9.7415 -9.6997 -9.6777 -4.7309 -4.7266 -4.3309 -4.3249 -2.9832 -2.9636 -1.7488 -1.6673 -0.9486 -0.8879 -0.8626 -0.8389 0.3142 0.3370 0.7063 0.7275 0.8897 0.9029 1.4093 1.4198 2.2619 2.2637 2.4908 2.5001 3.0165 3.0209 3.2582 3.2708 3.2859 3.2939 3.5765 3.5777 3.6983 3.6991 4.0226 4.0263 7.8796 7.8808 9.6228 9.6562 10.0479 10.0654 10.7438 10.7697 11.5403 11.5751 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 ( 5028 PWs) bands (ev): -13.5543 -13.5540 -13.0356 -13.0348 -11.4200 -11.4173 -10.6805 -10.6686 -10.0630 -10.0551 -9.8034 -9.7809 -4.5713 -4.5690 -4.0916 -4.0866 -3.4112 -3.4013 -1.2904 -1.2378 -0.7891 -0.7692 -0.5476 -0.5308 0.2481 0.2520 0.5532 0.5647 0.7892 0.7975 1.2867 1.3047 2.1885 2.1923 2.3440 2.3522 3.0168 3.0204 3.2556 3.2578 3.3682 3.3719 3.5689 3.5732 3.7607 3.7624 4.0195 4.0214 8.2413 8.2521 9.4597 9.4818 10.0407 10.0683 10.5887 10.6013 10.8926 10.9295 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 ( 4998 PWs) bands (ev): -13.3618 -13.3614 -13.1615 -13.1609 -11.1582 -11.1571 -10.6888 -10.6856 -10.3891 -10.3837 -10.0633 -10.0540 -4.5857 -4.5801 -4.1898 -4.1821 -2.7139 -2.6992 -1.3292 -1.3057 -0.5507 -0.5301 -0.2286 -0.2114 0.0178 0.0379 0.5975 0.6182 0.7070 0.7225 1.0765 1.0857 2.0908 2.0980 2.1773 2.1876 3.0445 3.0486 3.1286 3.1346 3.4502 3.4547 3.5446 3.5490 3.9533 3.9581 4.0588 4.0646 8.9264 8.9430 9.1793 9.1907 9.3544 9.3713 9.8169 9.8456 11.1791 11.1913 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 0.4476-0.0000 ( 5029 PWs) bands (ev): -13.4271 -13.4267 -13.0606 -13.0597 -11.5769 -11.5738 -11.1863 -11.1801 -9.6493 -9.6297 -9.5717 -9.5451 -4.7229 -4.7215 -4.3266 -4.3238 -2.0130 -1.9972 -1.9033 -1.8533 -1.1122 -1.0848 -0.5327 -0.4977 0.2868 0.3162 0.4015 0.4278 0.8045 0.8122 1.1924 1.2050 2.1021 2.1112 2.4161 2.4180 2.5093 2.5152 3.0342 3.0388 3.2303 3.2350 3.6261 3.6269 3.7688 3.7693 4.0835 4.0846 9.0163 9.0181 9.9635 9.9931 10.3797 10.3912 10.8415 10.8596 10.9403 10.9810 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 0.4476 0.2145 ( 5026 PWs) bands (ev): -13.3715 -13.3711 -13.0728 -13.0721 -11.4639 -11.4609 -11.0941 -11.0883 -9.9428 -9.9274 -9.7983 -9.7771 -4.4890 -4.4876 -4.0295 -4.0206 -2.3851 -2.3723 -1.5419 -1.5088 -0.9914 -0.9760 -0.7029 -0.6833 0.0703 0.0935 0.5783 0.5997 0.8943 0.9040 1.3074 1.3149 1.9384 1.9428 2.1661 2.1786 2.7812 2.7854 3.0720 3.0749 3.1539 3.1548 3.6231 3.6260 3.8559 3.8580 4.0678 4.0693 8.8967 8.9129 9.5626 9.5817 9.7948 9.8297 10.8953 10.9073 11.2477 11.2617 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 0.4476 0.4291 ( 5010 PWs) bands (ev): -13.2443 -13.2439 -13.1290 -13.1285 -11.1292 -11.1277 -10.8405 -10.8373 -10.5017 -10.4968 -10.2826 -10.2747 -4.0370 -4.0275 -3.5180 -3.5157 -2.7934 -2.7851 -1.9600 -1.9357 -0.5095 -0.4974 -0.1973 -0.1881 0.2477 0.2643 0.5884 0.6122 0.8060 0.8304 1.0044 1.0229 1.7533 1.7583 1.9541 1.9692 2.8844 2.8899 2.9411 2.9474 3.2863 3.2902 3.4941 3.4981 3.9799 3.9819 4.0347 4.0385 9.1737 9.2006 9.4955 9.5047 9.6289 9.6691 10.3641 10.3881 11.0825 11.1008 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 ( 5016 PWs) bands (ev): -13.6331 -13.6328 -12.9961 -12.9952 -11.4996 -11.4964 -10.7771 -10.7628 -9.7479 -9.7415 -9.6997 -9.6777 -4.7309 -4.7266 -4.3309 -4.3249 -2.9832 -2.9636 -1.7488 -1.6673 -0.9486 -0.8879 -0.8626 -0.8389 0.3142 0.3370 0.7063 0.7275 0.8897 0.9029 1.4093 1.4198 2.2619 2.2637 2.4908 2.5001 3.0165 3.0209 3.2582 3.2708 3.2859 3.2939 3.5765 3.5777 3.6983 3.6991 4.0226 4.0263 7.8796 7.8808 9.6228 9.6562 10.0479 10.0654 10.7438 10.7697 11.5404 11.5751 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 ( 5028 PWs) bands (ev): -13.5543 -13.5540 -13.0356 -13.0348 -11.4200 -11.4173 -10.6805 -10.6686 -10.0630 -10.0551 -9.8034 -9.7809 -4.5713 -4.5690 -4.0916 -4.0866 -3.4112 -3.4013 -1.2904 -1.2378 -0.7891 -0.7692 -0.5476 -0.5308 0.2481 0.2520 0.5532 0.5647 0.7892 0.7975 1.2867 1.3047 2.1885 2.1923 2.3440 2.3522 3.0168 3.0204 3.2556 3.2578 3.3682 3.3719 3.5689 3.5732 3.7607 3.7624 4.0195 4.0214 8.2413 8.2521 9.4597 9.4818 10.0407 10.0683 10.5887 10.6013 10.8926 10.9295 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 ( 4998 PWs) bands (ev): -13.3618 -13.3614 -13.1615 -13.1609 -11.1582 -11.1571 -10.6888 -10.6856 -10.3891 -10.3837 -10.0633 -10.0540 -4.5857 -4.5801 -4.1898 -4.1821 -2.7139 -2.6992 -1.3292 -1.3057 -0.5507 -0.5301 -0.2286 -0.2114 0.0178 0.0379 0.5975 0.6182 0.7070 0.7225 1.0765 1.0857 2.0908 2.0980 2.1773 2.1876 3.0445 3.0486 3.1286 3.1346 3.4502 3.4547 3.5446 3.5490 3.9533 3.9581 4.0588 4.0646 8.9264 8.9430 9.1793 9.1907 9.3544 9.3713 9.8169 9.8456 11.1791 11.1913 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 0.3242-0.0000 ( 5030 PWs) bands (ev): -13.5110 -13.5109 -12.9992 -12.9992 -11.4612 -11.4530 -11.2518 -11.2461 -9.6625 -9.6405 -9.5561 -9.5270 -4.7804 -4.7786 -4.3180 -4.3090 -2.1849 -2.1586 -1.8282 -1.7620 -1.3143 -1.2680 -0.3392 -0.2981 0.2018 0.2127 0.5616 0.5653 0.8369 0.8391 1.1973 1.2210 2.0857 2.0922 2.3849 2.3896 2.5178 2.5226 3.1571 3.1644 3.3786 3.3869 3.5541 3.5551 3.7350 3.7362 4.0594 4.0646 8.6287 8.6292 10.0654 10.0746 10.3409 10.3477 10.7838 10.7891 11.1224 11.1341 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 0.3242 0.2145 ( 5020 PWs) bands (ev): -13.4461 -13.4457 -13.0306 -13.0304 -11.3205 -11.3140 -11.1745 -11.1697 -9.9348 -9.9191 -9.8002 -9.7788 -4.6388 -4.6354 -3.8736 -3.8709 -2.6317 -2.6267 -1.3805 -1.3173 -1.0935 -1.0553 -0.5794 -0.5662 -0.1714 -0.1555 0.7804 0.7903 0.8768 0.8901 1.3373 1.3395 1.9114 1.9127 2.1671 2.1691 2.8496 2.8539 3.1107 3.1181 3.5020 3.5058 3.5355 3.5369 3.6855 3.6860 4.0503 4.0530 8.6433 8.6509 9.5581 9.5582 9.7423 9.7506 11.0497 11.0559 11.2374 11.2641 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 0.3242 0.4291 ( 5003 PWs) bands (ev): -13.2899 -13.2892 -13.1303 -13.1297 -10.9236 -10.9234 -10.9178 -10.9152 -10.4713 -10.4657 -10.3532 -10.3450 -4.1926 -4.1823 -3.4660 -3.4567 -2.8947 -2.8726 -1.7839 -1.7535 -0.4927 -0.4632 -0.3090 -0.2571 0.0255 0.0287 0.5473 0.5828 0.7516 0.7659 1.2397 1.2690 1.7268 1.7311 1.9427 1.9533 3.0499 3.0547 3.1364 3.1395 3.4933 3.4957 3.5661 3.5669 3.7125 3.7189 3.9473 3.9514 9.0582 9.0743 9.3644 9.3717 9.4733 9.4925 10.4382 10.4755 11.0998 11.1000 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 ( 5029 PWs) bands (ev): -13.3295 -13.3292 -13.0468 -13.0465 -11.9183 -11.9138 -10.9882 -10.9783 -9.6287 -9.6175 -9.5960 -9.5783 -4.9590 -4.9558 -3.9390 -3.9326 -1.8677 -1.8188 -1.5857 -1.5630 -1.3015 -1.2784 -0.7006 -0.6845 -0.1599 -0.1110 0.4078 0.4341 0.8485 0.8578 1.6041 1.6134 1.8881 1.9060 2.2812 2.2911 2.4232 2.4286 3.1342 3.1398 3.2577 3.2641 3.6269 3.6315 3.8224 3.8252 3.9852 3.9888 9.4423 9.4480 9.8650 9.8695 10.5697 10.5977 10.6714 10.6756 10.8901 10.9150 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 ( 5018 PWs) bands (ev): -13.2866 -13.2862 -13.0562 -13.0561 -11.7734 -11.7699 -10.9084 -10.9000 -9.9721 -9.9565 -9.8061 -9.7847 -4.5505 -4.5450 -3.8104 -3.8033 -1.9518 -1.9402 -1.5814 -1.5598 -1.2808 -1.2510 -1.0258 -0.9956 0.3037 0.3208 0.4820 0.4991 0.8191 0.8230 1.6241 1.6320 1.7765 1.7865 2.0111 2.0248 2.7193 2.7232 3.1053 3.1091 3.2905 3.2951 3.6109 3.6153 3.8036 3.8061 3.9620 3.9672 9.1031 9.1123 9.4719 9.4898 9.8425 9.8604 10.9175 10.9425 11.3654 11.3890 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 ( 5014 PWs) bands (ev): -13.1891 -13.1885 -13.1002 -13.0998 -11.3461 -11.3456 -10.7474 -10.7422 -10.5849 -10.5801 -10.2341 -10.2263 -3.7302 -3.7215 -3.3831 -3.3700 -2.7465 -2.7409 -2.3947 -2.3835 -0.4578 -0.4402 -0.2307 -0.1997 0.3024 0.3219 0.5302 0.5437 0.8565 0.8735 1.2703 1.3037 1.5744 1.5827 1.7929 1.8049 2.9561 2.9610 3.0686 3.0718 3.3449 3.3496 3.4967 3.5018 3.7727 3.7744 3.8582 3.8617 9.0621 9.0770 9.6023 9.6249 9.7684 9.8010 10.5866 10.6144 10.9661 10.9862 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 ( 5023 PWs) bands (ev): -13.3988 -13.3981 -13.0386 -13.0373 -11.9679 -11.9646 -10.6164 -10.6006 -9.7578 -9.7521 -9.6891 -9.6713 -5.0415 -5.0393 -3.7322 -3.7250 -2.3969 -2.3738 -1.8682 -1.7901 -1.0709 -1.0140 -0.7384 -0.7033 -0.1499 -0.1255 0.3442 0.3589 1.1128 1.1305 1.6150 1.6410 2.0740 2.0883 2.2984 2.3005 2.6696 2.6845 3.2025 3.2127 3.3568 3.3612 3.5427 3.5446 3.7940 3.7995 4.0276 4.0327 8.6968 8.6978 9.6156 9.6645 10.4527 10.4582 10.6737 10.7090 11.0592 11.0683 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 ( 5019 PWs) bands (ev): -13.3417 -13.3412 -13.0519 -13.0507 -11.8514 -11.8488 -10.5542 -10.5410 -10.1084 -10.1002 -9.8027 -9.7801 -4.5365 -4.5322 -3.9085 -3.8958 -2.9132 -2.8969 -1.3796 -1.3364 -0.9307 -0.9204 -0.4730 -0.4405 0.0155 0.0439 0.4319 0.4473 0.8436 0.8674 1.6448 1.6641 1.8306 1.8385 2.1958 2.2056 2.7475 2.7570 3.1864 3.1877 3.3266 3.3351 3.5050 3.5062 3.8371 3.8391 4.0148 4.0166 8.9167 8.9331 9.5678 9.5999 9.9296 9.9519 10.7107 10.7306 10.9552 10.9810 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 ( 5011 PWs) bands (ev): -13.2157 -13.2154 -13.1064 -13.1055 -11.4839 -11.4831 -10.8742 -10.8711 -10.3030 -10.2970 -10.0354 -10.0261 -4.1669 -4.1583 -3.8243 -3.8122 -2.9262 -2.9139 -1.7741 -1.7570 -0.3595 -0.3548 -0.0755 -0.0672 0.2972 0.3066 0.5975 0.6050 0.7475 0.7701 1.0979 1.1208 1.8414 1.8521 2.0315 2.0450 2.8829 2.8906 3.0225 3.0271 3.3037 3.3123 3.3876 3.3917 3.9237 3.9275 4.0094 4.0130 8.9636 8.9714 9.4225 9.4390 9.7355 9.7612 10.1288 10.1605 11.0910 11.1260 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 ( 5025 PWs) bands (ev): -13.5885 -13.5880 -13.0000 -12.9984 -11.7595 -11.7566 -10.1654 -10.1615 -10.0884 -10.0847 -9.7654 -9.7555 -4.9751 -4.9743 -3.5997 -3.5904 -3.4246 -3.4113 -1.5448 -1.5284 -1.2491 -1.2351 -0.5027 -0.4998 -0.0958 -0.0911 0.2611 0.2931 1.2472 1.2576 1.8720 1.8761 2.2240 2.2383 2.2690 2.2715 3.1434 3.1565 3.2742 3.2760 3.3039 3.3049 3.6386 3.6396 3.7807 3.7825 3.9104 3.9123 7.8994 7.8995 9.3441 9.3919 10.1254 10.1282 10.7132 10.7372 11.4646 11.4698 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 ( 5013 PWs) bands (ev): -13.5110 -13.5107 -13.0334 -13.0320 -11.6682 -11.6659 -10.2058 -10.1986 -10.1315 -10.1294 -10.0024 -9.9914 -4.4803 -4.4778 -3.9767 -3.9703 -3.7126 -3.7000 -1.2538 -1.2457 -0.6576 -0.6327 -0.4214 -0.4121 0.1977 0.2098 0.2460 0.2783 0.8414 0.8480 1.4990 1.5065 2.1943 2.1982 2.3026 2.3042 3.0469 3.0568 3.2171 3.2205 3.3355 3.3393 3.5134 3.5140 3.9213 3.9230 3.9321 3.9337 8.3806 8.3844 9.3636 9.3996 10.3465 10.3568 10.5473 10.5592 10.6993 10.7034 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 ( 4996 PWs) bands (ev): -13.3263 -13.3259 -13.1431 -13.1420 -11.3701 -11.3691 -10.8337 -10.8335 -10.0682 -10.0656 -10.0297 -10.0264 -4.4802 -4.4771 -4.4375 -4.4333 -2.7576 -2.7525 -1.3916 -1.3884 -0.3690 -0.3503 -0.2348 -0.2336 0.2645 0.2787 0.5916 0.6005 0.8470 0.8548 0.8736 0.8825 2.1741 2.1821 2.2398 2.2497 3.0336 3.0447 3.1224 3.1313 3.2752 3.2776 3.3572 3.3576 4.0727 4.0741 4.0932 4.0936 8.9859 8.9934 9.0614 9.0689 9.4845 9.4990 9.6748 9.7069 11.2784 11.2833 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 0.2008-0.0000 ( 5029 PWs) bands (ev): -13.4271 -13.4267 -13.0606 -13.0597 -11.5769 -11.5738 -11.1863 -11.1801 -9.6493 -9.6297 -9.5717 -9.5451 -4.7229 -4.7215 -4.3266 -4.3238 -2.0130 -1.9972 -1.9033 -1.8533 -1.1122 -1.0848 -0.5327 -0.4977 0.2868 0.3162 0.4015 0.4278 0.8045 0.8122 1.1924 1.2050 2.1021 2.1112 2.4161 2.4180 2.5093 2.5152 3.0342 3.0388 3.2303 3.2350 3.6261 3.6269 3.7688 3.7693 4.0835 4.0846 9.0163 9.0181 9.9635 9.9931 10.3797 10.3912 10.8415 10.8596 10.9403 10.9810 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 0.2008 0.2145 ( 5026 PWs) bands (ev): -13.3715 -13.3711 -13.0728 -13.0721 -11.4639 -11.4609 -11.0941 -11.0883 -9.9428 -9.9274 -9.7983 -9.7771 -4.4890 -4.4876 -4.0295 -4.0206 -2.3851 -2.3723 -1.5419 -1.5088 -0.9914 -0.9760 -0.7029 -0.6833 0.0703 0.0935 0.5783 0.5997 0.8943 0.9040 1.3074 1.3149 1.9384 1.9428 2.1661 2.1786 2.7812 2.7854 3.0720 3.0749 3.1539 3.1548 3.6231 3.6260 3.8559 3.8580 4.0678 4.0693 8.8967 8.9129 9.5626 9.5817 9.7948 9.8297 10.8953 10.9073 11.2477 11.2617 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 0.2008 0.4291 ( 5010 PWs) bands (ev): -13.2443 -13.2439 -13.1290 -13.1285 -11.1292 -11.1277 -10.8405 -10.8373 -10.5017 -10.4968 -10.2826 -10.2747 -4.0370 -4.0275 -3.5180 -3.5157 -2.7934 -2.7851 -1.9600 -1.9357 -0.5095 -0.4974 -0.1973 -0.1881 0.2477 0.2643 0.5884 0.6122 0.8060 0.8304 1.0044 1.0229 1.7533 1.7583 1.9541 1.9692 2.8844 2.8899 2.9411 2.9474 3.2863 3.2902 3.4941 3.4981 3.9799 3.9819 4.0347 4.0385 9.1737 9.2006 9.4955 9.5047 9.6289 9.6691 10.3641 10.3881 11.0825 11.1008 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 0.4246-0.0000 ( 5029 PWs) bands (ev): -13.3295 -13.3292 -13.0468 -13.0465 -11.9183 -11.9138 -10.9882 -10.9783 -9.6287 -9.6175 -9.5960 -9.5783 -4.9590 -4.9558 -3.9390 -3.9326 -1.8677 -1.8188 -1.5857 -1.5630 -1.3015 -1.2784 -0.7006 -0.6845 -0.1599 -0.1110 0.4078 0.4341 0.8485 0.8578 1.6041 1.6134 1.8881 1.9060 2.2812 2.2911 2.4232 2.4286 3.1342 3.1398 3.2577 3.2641 3.6269 3.6315 3.8224 3.8252 3.9852 3.9888 9.4423 9.4480 9.8650 9.8695 10.5697 10.5977 10.6714 10.6756 10.8901 10.9150 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 0.4246 0.2145 ( 5018 PWs) bands (ev): -13.2866 -13.2862 -13.0562 -13.0561 -11.7734 -11.7699 -10.9084 -10.9000 -9.9721 -9.9565 -9.8061 -9.7847 -4.5505 -4.5450 -3.8104 -3.8033 -1.9518 -1.9402 -1.5814 -1.5598 -1.2808 -1.2510 -1.0258 -0.9956 0.3037 0.3208 0.4820 0.4991 0.8191 0.8230 1.6241 1.6320 1.7765 1.7865 2.0111 2.0248 2.7193 2.7232 3.1053 3.1091 3.2905 3.2951 3.6109 3.6153 3.8036 3.8061 3.9620 3.9672 9.1031 9.1123 9.4719 9.4898 9.8425 9.8604 10.9175 10.9425 11.3654 11.3890 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 0.4246 0.4291 ( 5014 PWs) bands (ev): -13.1891 -13.1885 -13.1002 -13.0998 -11.3461 -11.3456 -10.7474 -10.7422 -10.5849 -10.5801 -10.2341 -10.2263 -3.7302 -3.7215 -3.3831 -3.3700 -2.7465 -2.7409 -2.3947 -2.3835 -0.4578 -0.4402 -0.2307 -0.1997 0.3024 0.3219 0.5302 0.5437 0.8565 0.8735 1.2703 1.3037 1.5744 1.5827 1.7929 1.8049 2.9561 2.9610 3.0686 3.0718 3.3449 3.3496 3.4967 3.5018 3.7727 3.7744 3.8582 3.8617 9.0621 9.0770 9.6023 9.6249 9.7684 9.8010 10.5866 10.6144 10.9661 10.9862 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 ( 4998 PWs) bands (ev): -13.1906 -13.1901 -13.0274 -13.0270 -12.3297 -12.3278 -10.5306 -10.5142 -9.7422 -9.7290 -9.7217 -9.6938 -5.1768 -5.1742 -3.3375 -3.3352 -1.9791 -1.9289 -1.7481 -1.7092 -0.9858 -0.9728 -0.8892 -0.8775 -0.8583 -0.8254 0.4622 0.4627 1.2621 1.2824 1.3324 1.3368 2.2095 2.2136 2.3797 2.3986 2.4039 2.4043 3.1463 3.1636 3.2341 3.2382 3.6351 3.6420 3.7838 3.7868 4.1028 4.1061 9.2251 9.2252 9.8542 9.8598 10.2455 10.2518 10.8548 10.8612 10.9263 10.9437 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 ( 4992 PWs) bands (ev): -13.1662 -13.1657 -13.0340 -13.0338 -12.1662 -12.1648 -10.4668 -10.4532 -10.1572 -10.1490 -9.8105 -9.7875 -4.5864 -4.5832 -3.6336 -3.6270 -2.5766 -2.5639 -1.2199 -1.2097 -1.1635 -1.1113 -0.7700 -0.7399 -0.1976 -0.1671 0.5815 0.5833 1.0556 1.0744 1.4092 1.4109 1.9278 1.9280 2.1504 2.1592 2.6054 2.6079 3.0741 3.0798 3.3333 3.3363 3.6706 3.6752 3.7106 3.7115 3.9969 3.9985 9.3836 9.4016 9.4940 9.5163 10.0706 10.0749 10.3967 10.4039 11.0402 11.0598 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 ( 5016 PWs) bands (ev): -13.1109 -13.1104 -13.0603 -13.0602 -11.6904 -11.6902 -10.9634 -10.9601 -10.2826 -10.2775 -10.0304 -10.0217 -3.7465 -3.7438 -3.3697 -3.3557 -3.3397 -3.3297 -2.0922 -2.0821 -0.2261 -0.2005 -0.1121 -0.0781 0.2816 0.2827 0.4867 0.4931 0.9637 0.9784 1.5101 1.5247 1.5422 1.5634 1.7331 1.7342 2.8708 2.8729 3.0213 3.0228 3.4037 3.4048 3.5629 3.5638 3.6463 3.6494 3.7761 3.7779 8.9333 8.9354 9.4277 9.4498 10.0708 10.0995 10.5582 10.5859 10.7248 10.7346 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 ( 5004 PWs) bands (ev): -13.2477 -13.2469 -13.0249 -13.0240 -12.3110 -12.3092 -10.1372 -10.1355 -9.9976 -9.9922 -9.7804 -9.7713 -5.2116 -5.2110 -2.9088 -2.9002 -2.8030 -2.7908 -1.5692 -1.5476 -1.3928 -1.3824 -0.5466 -0.5438 -0.4217 -0.3951 0.0285 0.0324 1.3444 1.3493 1.4968 1.5096 2.1798 2.1814 2.4266 2.4268 2.6130 2.6194 3.1145 3.1161 3.3089 3.3092 3.5040 3.5048 3.9742 3.9757 4.1057 4.1080 8.7741 8.7757 9.6377 9.6858 10.3391 10.3734 10.7599 10.7722 11.0087 11.0096 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 ( 5020 PWs) bands (ev): -13.2085 -13.2081 -13.0329 -13.0320 -12.1683 -12.1669 -10.2277 -10.2244 -10.1128 -10.1116 -9.9784 -9.9724 -4.5940 -4.5935 -3.3963 -3.3899 -3.3553 -3.3506 -1.1579 -1.1496 -0.7024 -0.6692 -0.4898 -0.4822 -0.3107 -0.2696 0.2088 0.2127 1.1423 1.1456 1.4955 1.5026 1.9274 1.9340 2.2042 2.2067 2.6579 2.6626 3.0677 3.0696 3.3289 3.3301 3.5405 3.5408 3.8777 3.8781 4.0593 4.0604 9.2096 9.2145 9.6367 9.6675 10.2051 10.2142 10.3190 10.3191 10.7511 10.7918 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 ( 5017 PWs) bands (ev): -13.1289 -13.1286 -13.0645 -13.0638 -11.7301 -11.7298 -11.0248 -11.0245 -10.0583 -10.0570 -10.0084 -10.0067 -3.9820 -3.9810 -3.9023 -3.8993 -3.1095 -3.1054 -1.7966 -1.7965 -0.1102 -0.0999 0.0078 0.0153 0.2468 0.2575 0.5127 0.5265 0.8185 0.8306 1.3764 1.3856 1.7253 1.7260 1.9034 1.9034 2.8284 2.8311 2.9873 2.9882 3.2977 3.2986 3.4069 3.4105 3.8564 3.8565 3.9621 3.9626 9.0425 9.0426 9.0887 9.0907 10.1140 10.1326 10.2808 10.3309 11.0088 11.0630 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 ( 5023 PWs) bands (ev): -13.3988 -13.3981 -13.0386 -13.0373 -11.9679 -11.9646 -10.6164 -10.6006 -9.7578 -9.7521 -9.6891 -9.6713 -5.0415 -5.0393 -3.7322 -3.7250 -2.3969 -2.3738 -1.8682 -1.7901 -1.0709 -1.0140 -0.7384 -0.7033 -0.1499 -0.1255 0.3442 0.3589 1.1128 1.1305 1.6150 1.6410 2.0740 2.0883 2.2984 2.3005 2.6696 2.6845 3.2025 3.2127 3.3568 3.3612 3.5427 3.5446 3.7940 3.7995 4.0276 4.0327 8.6968 8.6978 9.6156 9.6645 10.4527 10.4582 10.6737 10.7090 11.0592 11.0683 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 ( 5019 PWs) bands (ev): -13.3417 -13.3412 -13.0519 -13.0507 -11.8514 -11.8488 -10.5542 -10.5410 -10.1084 -10.1002 -9.8027 -9.7801 -4.5365 -4.5322 -3.9085 -3.8958 -2.9132 -2.8969 -1.3796 -1.3364 -0.9307 -0.9204 -0.4730 -0.4405 0.0155 0.0439 0.4319 0.4473 0.8436 0.8674 1.6448 1.6641 1.8306 1.8385 2.1958 2.2056 2.7475 2.7570 3.1864 3.1877 3.3266 3.3351 3.5050 3.5062 3.8371 3.8391 4.0148 4.0166 8.9167 8.9331 9.5678 9.5999 9.9296 9.9519 10.7107 10.7306 10.9552 10.9810 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 ( 5011 PWs) bands (ev): -13.2157 -13.2154 -13.1064 -13.1055 -11.4839 -11.4831 -10.8742 -10.8711 -10.3030 -10.2970 -10.0354 -10.0261 -4.1669 -4.1583 -3.8243 -3.8122 -2.9262 -2.9139 -1.7741 -1.7570 -0.3595 -0.3548 -0.0755 -0.0672 0.2972 0.3066 0.5975 0.6050 0.7475 0.7701 1.0979 1.1208 1.8414 1.8521 2.0315 2.0450 2.8829 2.8906 3.0225 3.0271 3.3037 3.3123 3.3876 3.3917 3.9237 3.9275 4.0094 4.0130 8.9636 8.9714 9.4225 9.4390 9.7355 9.7612 10.1288 10.1605 11.0910 11.1260 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 5.6404 ev ! total energy = -193.64271052 Ry Harris-Foulkes estimate = -193.64271052 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -58.71481646 Ry hartree contribution = 55.21695996 Ry xc contribution = -64.93977024 Ry ewald contribution = -125.20508379 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file Ge2N2O.save init_run : 11.75s CPU 23.54s WALL ( 1 calls) electrons : 159.48s CPU 165.12s WALL ( 1 calls) Called by init_run: wfcinit : 3.88s CPU 6.12s WALL ( 1 calls) potinit : 0.27s CPU 1.75s WALL ( 1 calls) Called by electrons: c_bands : 139.37s CPU 141.70s WALL ( 14 calls) sum_band : 18.00s CPU 19.17s WALL ( 14 calls) v_of_rho : 0.29s CPU 1.14s WALL ( 15 calls) v_h : 0.02s CPU 0.02s WALL ( 15 calls) v_xc : 0.27s CPU 0.73s WALL ( 15 calls) newd : 1.35s CPU 1.50s WALL ( 15 calls) mix_rho : 0.39s CPU 1.66s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.40s WALL ( 1131 calls) cegterg : 135.55s CPU 137.69s WALL ( 546 calls) Called by sum_band: sum_band:bec : 0.96s CPU 1.17s WALL ( 546 calls) addusdens : 0.55s CPU 0.64s WALL ( 14 calls) Called by *egterg: h_psi : 70.66s CPU 72.96s WALL ( 2200 calls) s_psi : 5.73s CPU 5.82s WALL ( 2200 calls) g_psi : 0.15s CPU 0.16s WALL ( 1615 calls) cdiaghg : 36.29s CPU 36.09s WALL ( 2161 calls) cegterg:over : 11.13s CPU 10.75s WALL ( 1615 calls) cegterg:upda : 2.20s CPU 2.75s WALL ( 1615 calls) cegterg:last : 1.11s CPU 1.30s WALL ( 548 calls) Called by h_psi: h_psi:vloc : 55.20s CPU 56.35s WALL ( 2200 calls) h_psi:vnl : 15.34s CPU 16.38s WALL ( 2200 calls) add_vuspsi : 4.38s CPU 5.16s WALL ( 2200 calls) General routines calbec : 14.88s CPU 14.95s WALL ( 2746 calls) fft : 0.64s CPU 1.51s WALL ( 449 calls) ffts : 0.07s CPU 0.07s WALL ( 116 calls) fftw : 61.99s CPU 62.77s WALL ( 397036 calls) interpolate : 0.16s CPU 0.18s WALL ( 116 calls) Parallel routines fft_scatter : 40.01s CPU 40.35s WALL ( 397601 calls) PWSCF : 2m59.53s CPU 3m42.77s WALL This run was terminated on: 17:13: 3 24Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=