Program PWSCF v.5.1.1 starts on 24Nov2015 at 17:11:59 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 1873 819 128 Max 52 30 9 1879 840 133 Sum 2449 1425 413 90091 39777 6227 bravais-lattice index = 14 lattice parameter (alat) = 10.3113 a.u. unit-cell volume = 913.9129 (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)= 10.311254 celldm(2)= 1.000000 celldm(3)= 0.932652 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.448424 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.448424 0.893821 0.000000 ) a(3) = ( 0.000000 0.000000 0.932652 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.501693 -0.000000 ) b(2) = ( 0.000000 1.118792 -0.000000 ) b(3) = ( 0.000000 0.000000 1.072211 ) 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 ) ( 0.4663262 ) 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 0.2144422), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4288843), wk = 0.0160000 k( 4) = ( 0.0000000 0.2237584 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2237584 0.2144422), wk = 0.0320000 k( 6) = ( 0.0000000 0.2237584 0.4288843), wk = 0.0320000 k( 7) = ( 0.0000000 0.4475169 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4475169 0.2144422), wk = 0.0320000 k( 9) = ( 0.0000000 0.4475169 0.4288843), wk = 0.0320000 k( 10) = ( 0.2000000 0.1003386 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.1003386 0.2144422), wk = 0.0320000 k( 12) = ( 0.2000000 0.1003386 0.4288843), wk = 0.0320000 k( 13) = ( 0.2000000 0.3240970 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.3240970 0.2144422), wk = 0.0320000 k( 15) = ( 0.2000000 0.3240970 0.4288843), wk = 0.0320000 k( 16) = ( 0.2000000 0.5478554 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.5478554 0.2144422), wk = 0.0320000 k( 18) = ( 0.2000000 0.5478554 0.4288843), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3471783 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3471783 0.2144422), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3471783 0.4288843), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1234198 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1234198 0.2144422), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1234198 0.4288843), wk = 0.0320000 k( 25) = ( 0.4000000 0.2006772 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.2006772 0.2144422), wk = 0.0320000 k( 27) = ( 0.4000000 0.2006772 0.4288843), wk = 0.0320000 k( 28) = ( 0.4000000 0.4244356 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4244356 0.2144422), wk = 0.0320000 k( 30) = ( 0.4000000 0.4244356 0.4288843), wk = 0.0320000 k( 31) = ( 0.4000000 0.6481940 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.6481940 0.2144422), wk = 0.0320000 k( 33) = ( 0.4000000 0.6481940 0.4288843), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2468397 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2468397 0.2144422), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2468397 0.4288843), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0230812 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.0230812 0.2144422), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0230812 0.4288843), 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: 90091 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 39777 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 212, 58) NL pseudopotentials 0.23 Mb ( 106, 140) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1879) G-vector shells 0.01 Mb ( 965) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.75 Mb ( 212, 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 41.1 secs per-process dynamical memory: 32.7 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 57.2 secs total energy = -193.32538978 Ry Harris-Foulkes estimate = -194.53428302 Ry estimated scf accuracy < 2.93860438 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.12E-03, avg # of iterations = 2.0 total cpu time spent up to now is 68.1 secs total energy = -193.72213081 Ry Harris-Foulkes estimate = -193.76128277 Ry estimated scf accuracy < 0.14752786 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.07E-04, avg # of iterations = 5.3 total cpu time spent up to now is 84.2 secs total energy = -193.74965524 Ry Harris-Foulkes estimate = -193.75255396 Ry estimated scf accuracy < 0.03176866 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.62E-05, avg # of iterations = 1.2 total cpu time spent up to now is 92.2 secs total energy = -193.75004498 Ry Harris-Foulkes estimate = -193.75035774 Ry estimated scf accuracy < 0.00703022 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.46E-05, avg # of iterations = 2.6 total cpu time spent up to now is 101.4 secs total energy = -193.75027599 Ry Harris-Foulkes estimate = -193.75036935 Ry estimated scf accuracy < 0.00019371 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.04E-07, avg # of iterations = 4.9 total cpu time spent up to now is 124.0 secs total energy = -193.75045422 Ry Harris-Foulkes estimate = -193.75047851 Ry estimated scf accuracy < 0.00007875 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.64E-07, avg # of iterations = 1.0 total cpu time spent up to now is 131.9 secs total energy = -193.75045204 Ry Harris-Foulkes estimate = -193.75045931 Ry estimated scf accuracy < 0.00001634 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.40E-08, avg # of iterations = 3.0 total cpu time spent up to now is 145.2 secs total energy = -193.75045893 Ry Harris-Foulkes estimate = -193.75045994 Ry estimated scf accuracy < 0.00000645 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-08, avg # of iterations = 1.0 total cpu time spent up to now is 153.0 secs total energy = -193.75045792 Ry Harris-Foulkes estimate = -193.75045913 Ry estimated scf accuracy < 0.00000309 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.44E-09, avg # of iterations = 3.0 total cpu time spent up to now is 165.4 secs total energy = -193.75045876 Ry Harris-Foulkes estimate = -193.75045883 Ry estimated scf accuracy < 0.00000032 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.69E-10, avg # of iterations = 1.0 total cpu time spent up to now is 173.3 secs total energy = -193.75045877 Ry Harris-Foulkes estimate = -193.75045877 Ry estimated scf accuracy < 0.00000009 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.86E-10, avg # of iterations = 3.0 total cpu time spent up to now is 185.9 secs total energy = -193.75045879 Ry Harris-Foulkes estimate = -193.75045881 Ry estimated scf accuracy < 0.00000007 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.51E-10, avg # of iterations = 2.0 total cpu time spent up to now is 195.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4961 PWs) bands (ev): -13.5092 -13.5092 -12.7521 -12.7521 -11.3206 -11.3206 -9.9552 -9.9552 -9.8537 -9.8537 -9.5916 -9.5916 -4.4485 -4.4485 -4.0480 -4.0480 -3.9482 -3.9482 -1.1625 -1.1625 -0.8266 -0.8266 -0.7866 -0.7866 0.1808 0.1808 0.9142 0.9142 1.4119 1.4119 1.5256 1.5256 2.4143 2.4143 2.7432 2.7432 3.1718 3.1718 3.3852 3.3852 3.7089 3.7089 3.8205 3.8205 3.9587 3.9587 3.9646 3.9646 7.2420 7.2420 9.2637 9.2637 10.0987 10.0987 10.3585 10.3585 12.1375 12.1375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2144 ( 4973 PWs) bands (ev): -13.4187 -13.4187 -12.8007 -12.8007 -11.2509 -11.2509 -9.9320 -9.9319 -9.9088 -9.9088 -9.8257 -9.8257 -4.3579 -4.3579 -4.3096 -4.3096 -3.7988 -3.7988 -0.9080 -0.9080 -0.6909 -0.6909 -0.2783 -0.2783 0.5619 0.5619 0.8256 0.8256 0.9864 0.9864 1.0982 1.0982 2.3295 2.3295 2.6350 2.6350 3.3018 3.3018 3.3421 3.3421 3.7276 3.7276 3.8065 3.8065 3.9145 3.9145 3.9184 3.9184 7.8452 7.8452 9.2044 9.2044 10.4089 10.4089 10.5034 10.5034 10.8480 10.8480 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 0.4289 ( 4965 PWs) bands (ev): -13.1937 -13.1937 -12.9540 -12.9540 -11.0116 -11.0116 -10.5460 -10.5460 -9.8230 -9.8230 -9.7895 -9.7895 -4.7696 -4.7696 -4.7621 -4.7621 -2.3009 -2.3009 -0.7142 -0.7142 -0.4462 -0.4462 -0.0278 -0.0278 0.0212 0.0212 0.4649 0.4649 1.0774 1.0774 1.1882 1.1882 2.2302 2.2302 2.3396 2.3396 3.2356 3.2356 3.3434 3.3434 3.8166 3.8166 3.8707 3.8707 3.9699 3.9699 4.0754 4.0754 8.6962 8.6962 9.0697 9.0697 9.4128 9.4128 9.4480 9.4480 11.2529 11.2529 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 ( 4974 PWs) bands (ev): -13.4102 -13.4099 -12.7610 -12.7602 -11.3482 -11.3463 -10.5683 -10.5569 -9.5629 -9.5520 -9.4452 -9.4180 -4.4882 -4.4847 -4.2947 -4.2866 -3.0915 -3.0711 -1.5308 -1.4519 -0.9539 -0.9273 -0.6354 -0.5908 0.4928 0.5277 0.8554 0.8719 1.1406 1.1576 1.3036 1.3173 2.4475 2.4496 2.6408 2.6558 3.0655 3.0714 3.3519 3.3582 3.3866 3.4025 3.7397 3.7410 3.8899 3.8915 4.0957 4.1006 7.8229 7.8256 9.4964 9.5218 10.2353 10.2485 10.5439 10.5630 11.5042 11.5102 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 0.2144 ( 4975 PWs) bands (ev): -13.3278 -13.3273 -12.7991 -12.7983 -11.2701 -11.2686 -10.4671 -10.4579 -9.8906 -9.8818 -9.5448 -9.5218 -4.5696 -4.5654 -3.8158 -3.8122 -3.4601 -3.4505 -1.0544 -1.0035 -0.8092 -0.7846 -0.3424 -0.3326 0.4049 0.4155 0.7200 0.7286 0.9759 0.9938 1.3198 1.3429 2.2941 2.2979 2.4871 2.4951 3.0849 3.0884 3.3441 3.3471 3.4985 3.5033 3.7333 3.7372 3.9010 3.9044 4.0583 4.0613 8.2482 8.2555 9.3724 9.3914 10.0420 10.0640 10.7022 10.7202 10.9577 10.9820 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 0.4289 ( 4954 PWs) bands (ev): -13.1279 -13.1271 -12.9236 -12.9228 -11.0095 -11.0090 -10.5307 -10.5273 -10.1630 -10.1597 -9.8178 -9.8075 -4.6012 -4.5970 -4.2057 -4.2011 -2.4089 -2.3922 -1.0563 -1.0323 -0.3479 -0.3227 -0.1109 -0.0898 0.1074 0.1203 0.5959 0.6286 0.8540 0.8699 1.2913 1.2997 2.1773 2.1845 2.2582 2.2681 3.1042 3.1084 3.2034 3.2091 3.5991 3.6037 3.6913 3.6961 4.0532 4.0583 4.1313 4.1382 8.9651 8.9778 9.2134 9.2219 9.3478 9.3593 9.9079 9.9351 11.2724 11.2855 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 ( 4987 PWs) bands (ev): -13.1836 -13.1833 -12.8242 -12.8236 -11.4105 -11.4083 -11.0329 -11.0280 -9.4578 -9.4355 -9.3510 -9.3217 -4.4608 -4.4588 -4.1298 -4.1248 -2.0286 -2.0151 -1.8627 -1.8093 -1.2501 -1.2201 -0.4131 -0.3893 0.3777 0.4183 0.7488 0.7749 0.8987 0.9054 1.2505 1.2555 2.3071 2.3164 2.5575 2.5673 2.7044 2.7073 3.1295 3.1358 3.3584 3.3643 3.7390 3.7405 3.8513 3.8528 4.2062 4.2067 8.8869 8.8964 9.7216 9.7453 10.5832 10.5996 10.6078 10.6379 11.1666 11.1831 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 0.2144 ( 4977 PWs) bands (ev): -13.1258 -13.1254 -12.8333 -12.8328 -11.2985 -11.2965 -10.9371 -10.9328 -9.7609 -9.7442 -9.5836 -9.5610 -4.3036 -4.3020 -3.7913 -3.7827 -2.3784 -2.3686 -1.4294 -1.4033 -1.0244 -1.0018 -0.7298 -0.7121 0.3332 0.3579 0.7688 0.7848 1.0183 1.0308 1.4099 1.4194 2.0985 2.1032 2.3277 2.3398 2.9184 2.9227 3.1760 3.1804 3.2647 3.2684 3.7436 3.7455 3.9398 3.9415 4.1680 4.1699 8.9217 8.9345 9.4824 9.4972 9.7813 9.8059 10.9042 10.9098 11.3094 11.3288 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 0.4289 ( 4968 PWs) bands (ev): -12.9960 -12.9954 -12.8833 -12.8828 -10.9652 -10.9645 -10.6723 -10.6702 -10.3305 -10.3244 -10.0896 -10.0802 -3.9175 -3.9117 -3.3632 -3.3597 -2.6881 -2.6744 -1.8285 -1.8081 -0.3766 -0.3486 -0.0945 -0.0775 0.4416 0.4626 0.6903 0.7159 0.9319 0.9554 1.1705 1.1910 1.8516 1.8561 2.0311 2.0475 2.9993 3.0048 3.0634 3.0682 3.3835 3.3869 3.5955 3.5983 4.0762 4.0783 4.1226 4.1273 9.3089 9.3417 9.4538 9.4594 9.6738 9.7088 10.4123 10.4314 11.1159 11.1291 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 0.1003-0.0000 ( 4974 PWs) bands (ev): -13.4102 -13.4099 -12.7610 -12.7602 -11.3482 -11.3463 -10.5683 -10.5569 -9.5629 -9.5520 -9.4452 -9.4180 -4.4882 -4.4847 -4.2947 -4.2866 -3.0915 -3.0711 -1.5308 -1.4519 -0.9539 -0.9273 -0.6354 -0.5908 0.4928 0.5277 0.8554 0.8719 1.1406 1.1576 1.3036 1.3173 2.4475 2.4496 2.6408 2.6558 3.0655 3.0714 3.3519 3.3582 3.3866 3.4025 3.7397 3.7410 3.8900 3.8915 4.0957 4.1006 7.8229 7.8256 9.4964 9.5218 10.2353 10.2485 10.5439 10.5630 11.5042 11.5102 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 0.1003 0.2144 ( 4975 PWs) bands (ev): -13.3278 -13.3273 -12.7991 -12.7983 -11.2701 -11.2686 -10.4671 -10.4579 -9.8906 -9.8818 -9.5448 -9.5218 -4.5696 -4.5654 -3.8158 -3.8122 -3.4601 -3.4505 -1.0544 -1.0035 -0.8092 -0.7846 -0.3424 -0.3326 0.4049 0.4155 0.7200 0.7286 0.9759 0.9938 1.3198 1.3429 2.2941 2.2979 2.4871 2.4951 3.0849 3.0884 3.3441 3.3471 3.4985 3.5033 3.7333 3.7372 3.9010 3.9044 4.0583 4.0613 8.2482 8.2555 9.3724 9.3914 10.0420 10.0640 10.7022 10.7202 10.9577 10.9820 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 0.1003 0.4289 ( 4954 PWs) bands (ev): -13.1279 -13.1271 -12.9236 -12.9228 -11.0095 -11.0090 -10.5307 -10.5273 -10.1630 -10.1597 -9.8178 -9.8075 -4.6012 -4.5970 -4.2057 -4.2011 -2.4089 -2.3922 -1.0563 -1.0323 -0.3479 -0.3227 -0.1109 -0.0898 0.1074 0.1203 0.5959 0.6286 0.8540 0.8699 1.2913 1.2997 2.1773 2.1845 2.2582 2.2681 3.1042 3.1084 3.2034 3.2091 3.5991 3.6037 3.6913 3.6961 4.0532 4.0583 4.1313 4.1382 8.9651 8.9778 9.2134 9.2219 9.3478 9.3593 9.9079 9.9351 11.2724 11.2855 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 ( 4992 PWs) bands (ev): -13.2736 -13.2730 -12.7621 -12.7619 -11.2809 -11.2754 -11.1067 -11.1023 -9.4598 -9.4370 -9.3361 -9.3058 -4.5640 -4.5617 -4.1011 -4.0941 -2.1844 -2.1556 -1.7807 -1.7097 -1.4229 -1.3712 -0.0782 -0.0516 0.1440 0.1708 0.6580 0.6897 1.1590 1.1720 1.2392 1.2863 2.3058 2.3129 2.5033 2.5111 2.6461 2.6555 3.2355 3.2446 3.4779 3.4852 3.7122 3.7129 3.9331 3.9338 4.1354 4.1389 8.5088 8.5175 9.9580 9.9655 10.4180 10.4324 10.4433 10.4626 11.1931 11.1990 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 0.2144 ( 4968 PWs) bands (ev): -13.2061 -13.2053 -12.7912 -12.7908 -11.1372 -11.1332 -11.0292 -11.0258 -9.7465 -9.7299 -9.5850 -9.5620 -4.4569 -4.4560 -3.6608 -3.6566 -2.5928 -2.5810 -1.2812 -1.2131 -1.1608 -1.1125 -0.5624 -0.5597 0.0635 0.0745 0.9614 0.9627 0.9940 0.9993 1.5026 1.5077 2.0416 2.0420 2.3492 2.3501 2.9349 2.9397 3.1729 3.1821 3.6233 3.6269 3.7056 3.7063 3.8501 3.8501 4.1138 4.1142 8.6288 8.6319 9.4995 9.5073 9.7270 9.7301 11.0087 11.0380 11.2996 11.3077 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 0.4289 ( 4969 PWs) bands (ev): -13.0458 -13.0448 -12.8867 -12.8858 -10.7712 -10.7712 -10.7295 -10.7287 -10.3076 -10.3010 -10.1503 -10.1400 -4.0635 -4.0586 -3.3774 -3.3752 -2.7161 -2.6960 -1.6689 -1.6472 -0.3339 -0.2705 -0.2637 -0.2384 0.2787 0.2865 0.6392 0.6726 0.8767 0.8842 1.3942 1.4214 1.8135 1.8178 2.0406 2.0520 3.1247 3.1297 3.2130 3.2149 3.6647 3.6668 3.7037 3.7050 3.8219 3.8301 4.0281 4.0358 9.0945 9.1049 9.3136 9.3210 9.5290 9.5502 10.5268 10.5558 11.0778 11.0888 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 ( 4980 PWs) bands (ev): -13.0743 -13.0736 -12.8089 -12.8088 -11.7607 -11.7581 -10.8358 -10.8278 -9.4640 -9.4413 -9.3816 -9.3525 -4.5510 -4.5494 -3.8568 -3.8528 -1.8570 -1.8072 -1.6066 -1.5846 -1.3292 -1.3136 -0.8232 -0.8070 0.1137 0.1638 0.5649 0.5810 1.2162 1.2330 1.6290 1.6571 2.0180 2.0288 2.4130 2.4239 2.5949 2.5982 3.2322 3.2344 3.3843 3.3926 3.7822 3.7869 3.9054 3.9074 4.1059 4.1076 9.2777 9.2908 9.6370 9.6438 10.4427 10.4598 10.8495 10.8694 10.9785 10.9858 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 0.2144 ( 4977 PWs) bands (ev): -13.0307 -13.0299 -12.8145 -12.8143 -11.6152 -11.6135 -10.7539 -10.7474 -9.8063 -9.7893 -9.5933 -9.5709 -4.1854 -4.1793 -3.7383 -3.7312 -1.9283 -1.9203 -1.5038 -1.4831 -1.2599 -1.2327 -1.0528 -1.0273 0.4879 0.5060 0.6232 0.6337 1.1058 1.1135 1.6846 1.6941 1.9134 1.9201 2.1584 2.1707 2.8296 2.8350 3.1970 3.1991 3.4413 3.4463 3.7436 3.7468 3.9117 3.9133 4.0574 4.0608 9.1047 9.1146 9.4213 9.4338 9.8278 9.8466 10.8421 10.8564 11.4141 11.4246 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 0.4289 ( 4963 PWs) bands (ev): -12.9338 -12.9329 -12.8506 -12.8500 -11.1863 -11.1848 -10.5854 -10.5797 -10.4181 -10.4130 -10.0488 -10.0397 -3.5304 -3.5291 -3.2371 -3.2290 -2.6997 -2.6954 -2.2537 -2.2418 -0.3200 -0.2942 -0.1363 -0.1044 0.5472 0.5679 0.6871 0.7051 0.9754 0.9795 1.3078 1.3449 1.6647 1.6689 1.8950 1.9073 3.0569 3.0627 3.1695 3.1726 3.4769 3.4821 3.6016 3.6055 3.8998 3.9022 3.9507 3.9535 9.1954 9.2113 9.5884 9.6052 9.8193 9.8433 10.5730 10.5909 11.0150 11.0359 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 ( 4962 PWs) bands (ev): -13.1631 -13.1629 -12.7937 -12.7925 -11.8083 -11.8069 -10.4342 -10.4209 -9.6008 -9.5917 -9.4600 -9.4340 -4.6060 -4.6053 -3.8370 -3.8290 -2.5951 -2.5745 -1.6507 -1.5765 -0.8754 -0.8351 -0.6819 -0.6404 0.0362 0.0724 0.4354 0.4528 1.5156 1.5244 1.5528 1.5719 2.1320 2.1530 2.5031 2.5080 2.7803 2.7964 3.3052 3.3142 3.4806 3.4845 3.6666 3.6675 3.8622 3.8655 4.1300 4.1356 8.5957 8.6011 9.5406 9.5768 10.4571 10.4752 10.8168 10.8413 10.9973 11.0101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3472 0.2144 ( 4987 PWs) bands (ev): -13.1019 -13.1014 -12.8054 -12.8042 -11.6950 -11.6940 -10.3703 -10.3592 -9.9566 -9.9467 -9.5628 -9.5400 -4.2439 -4.2368 -3.8535 -3.8430 -3.0284 -3.0172 -1.1380 -1.0949 -0.7984 -0.7801 -0.4408 -0.4229 0.2377 0.2719 0.5063 0.5250 1.1434 1.1633 1.6263 1.6524 1.9839 1.9960 2.2809 2.2922 2.8654 2.8757 3.2986 3.3007 3.4501 3.4568 3.6404 3.6417 3.9184 3.9193 4.0858 4.0869 8.9086 8.9198 9.5085 9.5365 9.9717 9.9914 10.6226 10.6457 11.2193 11.2447 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 0.4289 ( 4967 PWs) bands (ev): -12.9687 -12.9678 -12.8573 -12.8561 -11.3334 -11.3322 -10.7245 -10.7207 -10.1010 -10.0969 -9.8133 -9.8033 -4.1981 -4.1909 -3.8331 -3.8238 -2.6066 -2.5909 -1.4512 -1.4334 -0.2378 -0.2132 0.1007 0.1172 0.4592 0.4768 0.6420 0.6546 0.9812 0.9990 1.0655 1.0885 1.9292 1.9380 2.0922 2.1068 2.9876 2.9966 3.1330 3.1382 3.4141 3.4217 3.5003 3.5044 4.0197 4.0233 4.0955 4.0985 9.1268 9.1323 9.5462 9.5675 9.7077 9.7253 10.1137 10.1294 11.0866 11.1130 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 ( 4979 PWs) bands (ev): -13.3680 -13.3678 -12.7596 -12.7581 -11.6004 -11.5998 -9.9463 -9.9437 -9.8504 -9.8432 -9.5941 -9.5808 -4.5980 -4.5971 -3.7044 -3.6967 -3.6407 -3.6299 -1.2209 -1.2034 -0.9077 -0.8915 -0.5641 -0.5627 0.0437 0.0489 0.3807 0.4136 1.6279 1.6382 1.6697 1.6761 2.3853 2.4049 2.4612 2.4680 3.2900 3.3033 3.3807 3.3841 3.4212 3.4223 3.6876 3.6876 3.8380 3.8394 4.0420 4.0445 7.8529 7.8556 9.2910 9.3264 10.3784 10.3799 10.5822 10.6007 11.4037 11.4175 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 0.2144 ( 4964 PWs) bands (ev): -13.2862 -13.2857 -12.7922 -12.7908 -11.5117 -11.5117 -10.0332 -10.0284 -9.9071 -9.9062 -9.7608 -9.7520 -4.2599 -4.2589 -4.0550 -4.0491 -3.7006 -3.6905 -0.9598 -0.9513 -0.4437 -0.4359 -0.3694 -0.3466 0.3363 0.3518 0.3887 0.4199 1.1981 1.2132 1.3509 1.3597 2.3451 2.3504 2.3982 2.3997 3.1611 3.1705 3.3280 3.3325 3.5024 3.5058 3.5800 3.5800 3.9863 3.9881 4.0037 4.0040 8.3857 8.3864 9.3165 9.3452 10.3597 10.3626 10.6154 10.6157 10.8314 10.8591 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 0.4289 ( 4965 PWs) bands (ev): -13.0918 -13.0909 -12.9022 -12.9009 -11.2194 -11.2184 -10.6826 -10.6813 -9.8287 -9.8274 -9.7784 -9.7763 -4.5464 -4.5431 -4.5079 -4.5040 -2.3915 -2.3858 -1.0299 -1.0231 -0.1497 -0.1241 -0.0327 -0.0255 0.2189 0.2319 0.6572 0.6782 0.8974 0.9267 1.0841 1.0879 2.2716 2.2761 2.2919 2.2971 3.1213 3.1328 3.2167 3.2260 3.4095 3.4114 3.4583 3.4584 4.1522 4.1544 4.1790 4.1813 9.1080 9.1122 9.1739 9.1761 9.5016 9.5032 9.6516 9.6662 11.3430 11.3650 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 ( 4987 PWs) bands (ev): -13.1836 -13.1833 -12.8242 -12.8236 -11.4105 -11.4083 -11.0329 -11.0280 -9.4578 -9.4355 -9.3510 -9.3217 -4.4608 -4.4588 -4.1298 -4.1248 -2.0286 -2.0151 -1.8627 -1.8093 -1.2501 -1.2201 -0.4131 -0.3893 0.3777 0.4183 0.7488 0.7749 0.8987 0.9054 1.2505 1.2555 2.3071 2.3164 2.5575 2.5673 2.7044 2.7073 3.1295 3.1358 3.3584 3.3643 3.7390 3.7405 3.8513 3.8527 4.2062 4.2067 8.8869 8.8964 9.7216 9.7453 10.5832 10.5996 10.6078 10.6379 11.1666 11.1831 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 0.2144 ( 4977 PWs) bands (ev): -13.1258 -13.1254 -12.8333 -12.8328 -11.2985 -11.2965 -10.9371 -10.9328 -9.7609 -9.7442 -9.5836 -9.5610 -4.3036 -4.3020 -3.7913 -3.7827 -2.3784 -2.3686 -1.4294 -1.4033 -1.0244 -1.0018 -0.7298 -0.7121 0.3332 0.3579 0.7688 0.7848 1.0183 1.0308 1.4099 1.4194 2.0985 2.1032 2.3277 2.3398 2.9184 2.9227 3.1760 3.1804 3.2647 3.2684 3.7436 3.7455 3.9398 3.9415 4.1680 4.1698 8.9217 8.9345 9.4824 9.4972 9.7813 9.8059 10.9042 10.9098 11.3094 11.3288 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 0.4289 ( 4968 PWs) bands (ev): -12.9960 -12.9954 -12.8833 -12.8828 -10.9652 -10.9645 -10.6723 -10.6702 -10.3305 -10.3245 -10.0896 -10.0802 -3.9175 -3.9117 -3.3632 -3.3597 -2.6881 -2.6744 -1.8285 -1.8081 -0.3766 -0.3486 -0.0945 -0.0775 0.4416 0.4626 0.6903 0.7159 0.9319 0.9554 1.1705 1.1910 1.8516 1.8561 2.0311 2.0475 2.9993 3.0048 3.0634 3.0682 3.3835 3.3869 3.5955 3.5983 4.0762 4.0783 4.1226 4.1273 9.3089 9.3417 9.4538 9.4594 9.6738 9.7088 10.4123 10.4314 11.1159 11.1291 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 0.4244-0.0000 ( 4980 PWs) bands (ev): -13.0743 -13.0736 -12.8089 -12.8088 -11.7607 -11.7581 -10.8358 -10.8278 -9.4640 -9.4413 -9.3816 -9.3525 -4.5510 -4.5494 -3.8568 -3.8528 -1.8570 -1.8072 -1.6066 -1.5846 -1.3292 -1.3136 -0.8232 -0.8070 0.1137 0.1638 0.5649 0.5810 1.2162 1.2330 1.6290 1.6571 2.0180 2.0288 2.4130 2.4239 2.5949 2.5982 3.2322 3.2344 3.3843 3.3926 3.7822 3.7869 3.9054 3.9074 4.1059 4.1076 9.2777 9.2908 9.6370 9.6438 10.4427 10.4598 10.8495 10.8694 10.9785 10.9858 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 0.4244 0.2144 ( 4977 PWs) bands (ev): -13.0307 -13.0299 -12.8145 -12.8143 -11.6152 -11.6135 -10.7539 -10.7474 -9.8063 -9.7893 -9.5933 -9.5709 -4.1854 -4.1793 -3.7383 -3.7312 -1.9283 -1.9203 -1.5038 -1.4831 -1.2599 -1.2327 -1.0528 -1.0273 0.4879 0.5060 0.6232 0.6337 1.1058 1.1135 1.6846 1.6941 1.9134 1.9202 2.1584 2.1707 2.8296 2.8350 3.1970 3.1991 3.4413 3.4463 3.7436 3.7468 3.9117 3.9133 4.0574 4.0608 9.1047 9.1146 9.4213 9.4338 9.8278 9.8466 10.8421 10.8564 11.4141 11.4246 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 0.4244 0.4289 ( 4963 PWs) bands (ev): -12.9338 -12.9329 -12.8506 -12.8500 -11.1863 -11.1848 -10.5854 -10.5797 -10.4181 -10.4130 -10.0488 -10.0397 -3.5304 -3.5291 -3.2371 -3.2290 -2.6997 -2.6954 -2.2537 -2.2418 -0.3200 -0.2942 -0.1363 -0.1044 0.5472 0.5679 0.6871 0.7051 0.9754 0.9795 1.3078 1.3449 1.6647 1.6689 1.8950 1.9073 3.0569 3.0627 3.1695 3.1726 3.4769 3.4821 3.6016 3.6055 3.8998 3.9022 3.9507 3.9535 9.1954 9.2113 9.5884 9.6052 9.8193 9.8433 10.5730 10.5909 11.0150 11.0359 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 0.6482-0.0000 ( 4982 PWs) bands (ev): -12.9272 -12.9263 -12.7780 -12.7777 -12.1904 -12.1895 -10.3558 -10.3420 -9.6255 -9.6131 -9.4839 -9.4552 -4.6529 -4.6512 -3.5234 -3.5212 -2.1945 -2.1755 -1.6641 -1.5923 -1.0099 -0.9734 -0.5965 -0.5892 -0.5179 -0.4617 0.4837 0.4923 1.4758 1.4801 1.7498 1.7701 2.1369 2.1831 2.4102 2.4178 2.4744 2.4854 3.3055 3.3071 3.3575 3.3703 3.6631 3.6683 3.9596 3.9615 4.2242 4.2276 9.0712 9.0769 9.7380 9.7546 10.1770 10.1799 10.6817 10.6874 11.3871 11.4366 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 0.6482 0.2144 ( 4961 PWs) bands (ev): -12.9029 -12.9021 -12.7823 -12.7822 -12.0259 -12.0254 -10.2882 -10.2768 -10.0279 -10.0190 -9.5792 -9.5562 -4.0791 -4.0750 -3.7687 -3.7626 -2.7363 -2.7349 -1.0161 -0.9500 -0.9240 -0.9184 -0.7373 -0.7033 0.0088 0.0416 0.5930 0.5996 1.4578 1.4761 1.5703 1.5705 1.9685 1.9780 2.0630 2.0658 2.7009 2.7055 3.2056 3.2072 3.4950 3.5006 3.7153 3.7179 3.8694 3.8696 4.1166 4.1179 9.3116 9.3211 9.4730 9.4926 10.1468 10.1560 10.3052 10.3117 11.2430 11.2557 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 0.6482 0.4289 ( 4962 PWs) bands (ev): -12.8493 -12.8487 -12.8034 -12.8031 -11.5490 -11.5478 -10.8228 -10.8186 -10.0912 -10.0878 -9.8193 -9.8098 -3.8560 -3.8557 -3.4786 -3.4729 -2.8694 -2.8574 -1.6956 -1.6877 -0.1264 -0.0889 0.0610 0.0940 0.4638 0.4645 0.7933 0.7937 0.9083 0.9092 1.3824 1.4137 1.6382 1.6427 1.8565 1.8578 2.9566 2.9602 3.1385 3.1397 3.5365 3.5391 3.6465 3.6505 3.7860 3.7896 3.9060 3.9080 9.0956 9.0971 9.5772 9.5949 10.0377 10.0541 10.5236 10.5388 10.7686 10.7691 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 ( 4961 PWs) bands (ev): -13.0040 -13.0037 -12.7707 -12.7698 -12.1601 -12.1600 -9.9433 -9.9421 -9.7818 -9.7702 -9.6536 -9.6384 -4.6892 -4.6891 -3.2208 -3.2134 -3.0648 -3.0568 -1.2115 -1.1918 -1.0523 -1.0391 -0.3257 -0.2971 -0.2695 -0.2682 -0.0490 -0.0462 1.4717 1.4770 2.0064 2.0128 2.1071 2.1086 2.3947 2.3985 2.7263 2.7350 3.2748 3.2761 3.4333 3.4334 3.4757 3.4759 4.1452 4.1466 4.2035 4.2045 8.6692 8.6714 9.6256 9.6635 10.2418 10.2703 10.8300 10.8350 11.2847 11.2857 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 0.2144 ( 4977 PWs) bands (ev): -12.9601 -12.9596 -12.7776 -12.7767 -12.0214 -12.0212 -10.0994 -10.0977 -9.9137 -9.9131 -9.7443 -9.7398 -4.1050 -4.1025 -3.5777 -3.5690 -3.5159 -3.5114 -0.8269 -0.8165 -0.4619 -0.4247 -0.2564 -0.2538 -0.1873 -0.1450 0.1297 0.1387 1.4429 1.4554 1.7456 1.7600 1.8276 1.8300 2.1744 2.1776 2.7548 2.7602 3.1969 3.1983 3.4924 3.4936 3.5717 3.5728 4.0258 4.0261 4.1574 4.1574 9.1513 9.1517 9.6110 9.6372 10.2354 10.2370 10.2759 10.2823 11.0125 11.0362 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 0.4289 ( 4985 PWs) bands (ev): -12.8737 -12.8729 -12.8076 -12.8066 -11.5892 -11.5882 -10.8880 -10.8869 -9.8457 -9.8451 -9.7813 -9.7802 -4.0905 -4.0888 -4.0279 -4.0253 -2.6413 -2.6372 -1.3441 -1.3424 0.0614 0.0648 0.2075 0.2223 0.4723 0.4731 0.5656 0.5807 0.9009 0.9113 1.2106 1.2188 1.8436 1.8447 1.9496 1.9505 2.9146 2.9179 3.0970 3.0978 3.4299 3.4320 3.5060 3.5106 3.9842 3.9847 4.0720 4.0721 9.1878 9.1885 9.2836 9.2848 10.0917 10.0999 10.2561 10.2906 11.0379 11.0864 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 = 0.4000-0.0231-0.0000 ( 4962 PWs) bands (ev): -13.1631 -13.1629 -12.7937 -12.7925 -11.8083 -11.8069 -10.4342 -10.4209 -9.6008 -9.5917 -9.4600 -9.4340 -4.6060 -4.6053 -3.8370 -3.8290 -2.5951 -2.5745 -1.6507 -1.5765 -0.8754 -0.8351 -0.6819 -0.6404 0.0362 0.0724 0.4354 0.4528 1.5156 1.5244 1.5528 1.5719 2.1320 2.1530 2.5031 2.5080 2.7803 2.7964 3.3052 3.3142 3.4806 3.4845 3.6666 3.6675 3.8622 3.8655 4.1300 4.1356 8.5957 8.6011 9.5406 9.5768 10.4571 10.4752 10.8168 10.8413 10.9973 11.0101 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 = 0.4000-0.0231 0.2144 ( 4987 PWs) bands (ev): -13.1019 -13.1014 -12.8054 -12.8042 -11.6950 -11.6940 -10.3703 -10.3592 -9.9566 -9.9467 -9.5628 -9.5400 -4.2439 -4.2368 -3.8535 -3.8430 -3.0284 -3.0172 -1.1380 -1.0949 -0.7984 -0.7801 -0.4408 -0.4229 0.2377 0.2719 0.5063 0.5250 1.1434 1.1633 1.6263 1.6524 1.9839 1.9960 2.2809 2.2922 2.8654 2.8757 3.2986 3.3007 3.4501 3.4568 3.6404 3.6417 3.9184 3.9193 4.0858 4.0869 8.9086 8.9198 9.5085 9.5365 9.9717 9.9914 10.6226 10.6457 11.2193 11.2447 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 = 0.4000-0.0231 0.4289 ( 4967 PWs) bands (ev): -12.9687 -12.9678 -12.8573 -12.8561 -11.3334 -11.3322 -10.7245 -10.7207 -10.1010 -10.0969 -9.8133 -9.8033 -4.1981 -4.1909 -3.8331 -3.8238 -2.6066 -2.5909 -1.4512 -1.4334 -0.2378 -0.2132 0.1007 0.1172 0.4592 0.4768 0.6420 0.6546 0.9812 0.9990 1.0655 1.0885 1.9292 1.9380 2.0922 2.1068 2.9876 2.9966 3.1330 3.1382 3.4141 3.4217 3.5004 3.5044 4.0197 4.0233 4.0955 4.0985 9.1268 9.1323 9.5462 9.5675 9.7077 9.7253 10.1137 10.1294 11.0866 11.1130 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 5.7394 ev ! total energy = -193.75045880 Ry Harris-Foulkes estimate = -193.75045880 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -54.87627178 Ry hartree contribution = 53.45152857 Ry xc contribution = -64.78499721 Ry ewald contribution = -127.54071838 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Ge2N2O.save init_run : 6.93s CPU 18.94s WALL ( 1 calls) electrons : 149.23s CPU 154.20s WALL ( 1 calls) Called by init_run: wfcinit : 3.76s CPU 6.02s WALL ( 1 calls) potinit : 0.44s CPU 1.77s WALL ( 1 calls) Called by electrons: c_bands : 129.97s CPU 131.71s WALL ( 13 calls) sum_band : 17.17s CPU 18.49s WALL ( 13 calls) v_of_rho : 0.43s CPU 1.29s WALL ( 14 calls) v_h : 0.04s CPU 0.04s WALL ( 14 calls) v_xc : 0.39s CPU 0.88s WALL ( 14 calls) newd : 1.29s CPU 1.43s WALL ( 14 calls) mix_rho : 0.52s CPU 1.59s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.36s WALL ( 1053 calls) cegterg : 126.61s CPU 128.15s WALL ( 507 calls) Called by sum_band: sum_band:bec : 0.89s CPU 1.11s WALL ( 507 calls) addusdens : 0.51s CPU 0.63s WALL ( 13 calls) Called by *egterg: h_psi : 67.37s CPU 69.53s WALL ( 1819 calls) s_psi : 5.20s CPU 5.27s WALL ( 1819 calls) g_psi : 0.14s CPU 0.14s WALL ( 1273 calls) cdiaghg : 31.97s CPU 31.96s WALL ( 1780 calls) cegterg:over : 11.03s CPU 10.76s WALL ( 1273 calls) cegterg:upda : 2.06s CPU 2.35s WALL ( 1273 calls) cegterg:last : 0.99s CPU 1.15s WALL ( 507 calls) Called by h_psi: h_psi:vloc : 53.11s CPU 53.92s WALL ( 1819 calls) h_psi:vnl : 14.12s CPU 15.38s WALL ( 1819 calls) add_vuspsi : 4.01s CPU 4.61s WALL ( 1819 calls) General routines calbec : 13.83s CPU 14.26s WALL ( 2326 calls) fft : 0.80s CPU 1.55s WALL ( 418 calls) ffts : 0.04s CPU 0.05s WALL ( 108 calls) fftw : 59.88s CPU 60.47s WALL ( 370940 calls) interpolate : 0.15s CPU 0.16s WALL ( 108 calls) Parallel routines fft_scatter : 39.11s CPU 39.44s WALL ( 371466 calls) PWSCF : 2m44.78s CPU 3m54.73s WALL This run was terminated on: 17:15:53 24Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=