Program PWSCF v.5.1.1 starts on 22Nov2015 at 11:53:23 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 49 28 8 1713 748 118 Max 50 29 9 1716 765 121 Sum 2359 1365 397 82311 36319 5733 bravais-lattice index = 14 lattice parameter (alat) = 10.2231 a.u. unit-cell volume = 835.4707 (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)= 10.223098 celldm(2)= 1.000000 celldm(3)= 0.895592 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.487507 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.487507 0.873119 0.000000 ) a(3) = ( 0.000000 0.000000 0.895592 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.558351 -0.000000 ) b(2) = ( 0.000000 1.145319 -0.000000 ) b(3) = ( 0.000000 0.000000 1.116580 ) 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 ) ( -0.4477959 ) 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 0.2233160), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4466321), wk = 0.0160000 k( 4) = ( 0.0000000 0.2290638 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2290638 0.2233160), wk = 0.0320000 k( 6) = ( 0.0000000 0.2290638 0.4466321), wk = 0.0320000 k( 7) = ( 0.0000000 0.4581276 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4581276 0.2233160), wk = 0.0320000 k( 9) = ( 0.0000000 0.4581276 0.4466321), wk = 0.0320000 k( 10) = ( 0.2000000 0.1116702 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.1116702 0.2233160), wk = 0.0320000 k( 12) = ( 0.2000000 0.1116702 0.4466321), wk = 0.0320000 k( 13) = ( 0.2000000 0.3407340 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.3407340 0.2233160), wk = 0.0320000 k( 15) = ( 0.2000000 0.3407340 0.4466321), wk = 0.0320000 k( 16) = ( 0.2000000 0.5697978 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.5697978 0.2233160), wk = 0.0320000 k( 18) = ( 0.2000000 0.5697978 0.4466321), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3464574 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3464574 0.2233160), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3464574 0.4466321), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1173936 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1173936 0.2233160), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1173936 0.4466321), wk = 0.0320000 k( 25) = ( 0.4000000 0.2233403 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.2233403 0.2233160), wk = 0.0320000 k( 27) = ( 0.4000000 0.2233403 0.4466321), wk = 0.0320000 k( 28) = ( 0.4000000 0.4524042 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4524042 0.2233160), wk = 0.0320000 k( 30) = ( 0.4000000 0.4524042 0.4466321), wk = 0.0320000 k( 31) = ( 0.4000000 0.6814680 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.6814680 0.2233160), wk = 0.0320000 k( 33) = ( 0.4000000 0.6814680 0.4466321), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2347873 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2347873 0.2233160), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2347873 0.4466321), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0057235 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.0057235 0.2233160), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0057235 0.4466321), 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: 82311 G-vectors FFT dimensions: ( 60, 60, 54) Smooth grid: 36319 G-vectors FFT dimensions: ( 45, 45, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 196, 58) NL pseudopotentials 0.21 Mb ( 98, 140) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1715) G-vector shells 0.01 Mb ( 845) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.69 Mb ( 196, 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 57.5 secs per-process dynamical memory: 32.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 73.2 secs total energy = -193.22929329 Ry Harris-Foulkes estimate = -194.47795782 Ry estimated scf accuracy < 3.05542602 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.37E-03, avg # of iterations = 2.0 total cpu time spent up to now is 83.0 secs total energy = -193.54813926 Ry Harris-Foulkes estimate = -193.62193764 Ry estimated scf accuracy < 0.20864750 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.35E-04, avg # of iterations = 5.2 total cpu time spent up to now is 99.5 secs total energy = -193.60431619 Ry Harris-Foulkes estimate = -193.60977793 Ry estimated scf accuracy < 0.03216714 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.70E-05, avg # of iterations = 3.6 total cpu time spent up to now is 109.6 secs total energy = -193.60753745 Ry Harris-Foulkes estimate = -193.60789901 Ry estimated scf accuracy < 0.00615155 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-05, avg # of iterations = 3.9 total cpu time spent up to now is 121.6 secs total energy = -193.60558648 Ry Harris-Foulkes estimate = -193.60874755 Ry estimated scf accuracy < 0.00418805 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.73E-06, avg # of iterations = 4.3 total cpu time spent up to now is 139.2 secs total energy = -193.60547265 Ry Harris-Foulkes estimate = -193.61110883 Ry estimated scf accuracy < 0.01320638 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.73E-06, avg # of iterations = 3.0 total cpu time spent up to now is 151.9 secs total energy = -193.60784426 Ry Harris-Foulkes estimate = -193.60784150 Ry estimated scf accuracy < 0.00001167 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.43E-08, avg # of iterations = 3.3 total cpu time spent up to now is 167.2 secs total energy = -193.60785130 Ry Harris-Foulkes estimate = -193.60785121 Ry estimated scf accuracy < 0.00000300 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 1.0 total cpu time spent up to now is 175.1 secs total energy = -193.60785135 Ry Harris-Foulkes estimate = -193.60785145 Ry estimated scf accuracy < 0.00000087 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.82E-09, avg # of iterations = 3.1 total cpu time spent up to now is 187.4 secs total energy = -193.60785172 Ry Harris-Foulkes estimate = -193.60785172 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.94E-10, avg # of iterations = 1.1 total cpu time spent up to now is 194.9 secs total energy = -193.60785171 Ry Harris-Foulkes estimate = -193.60785172 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.77E-11, avg # of iterations = 2.9 total cpu time spent up to now is 205.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4499 PWs) bands (ev): -13.4350 -13.4350 -12.5161 -12.5161 -10.9949 -10.9949 -9.4949 -9.4949 -9.1625 -9.1625 -8.9444 -8.9444 -3.7343 -3.7343 -3.6371 -3.6371 -3.5965 -3.5965 -0.7476 -0.7476 -0.3327 -0.3327 -0.1203 -0.1203 0.9392 0.9392 0.9522 0.9522 2.0319 2.0319 2.3678 2.3678 3.2574 3.2574 3.8240 3.8240 3.8692 3.8692 4.2488 4.2488 4.2679 4.2679 4.6000 4.6000 4.6085 4.6085 5.1428 5.1428 9.2853 9.2853 10.9992 10.9992 11.8940 11.8940 12.1895 12.1895 13.6689 13.6690 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 0.2233 ( 4564 PWs) bands (ev): -13.3270 -13.3270 -12.5759 -12.5759 -10.9155 -10.9155 -9.4160 -9.4160 -9.3652 -9.3652 -9.1355 -9.1355 -4.0361 -4.0361 -3.9404 -3.9404 -2.9694 -2.9694 -0.6508 -0.6508 -0.1846 -0.1846 0.3275 0.3275 0.9962 0.9962 1.4804 1.4804 1.6952 1.6952 1.9868 1.9868 3.1123 3.1123 3.7769 3.7769 3.9960 3.9960 4.1660 4.1660 4.2651 4.2651 4.5447 4.5447 4.5716 4.5716 5.0166 5.0166 9.8157 9.8157 10.9402 10.9402 12.2398 12.2398 12.5053 12.5053 12.9609 12.9609 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 0.4466 ( 4562 PWs) bands (ev): -13.0563 -13.0563 -12.7642 -12.7642 -10.6422 -10.6422 -10.1026 -10.1026 -9.2406 -9.2406 -9.1266 -9.1266 -4.5120 -4.5120 -4.4506 -4.4506 -1.2786 -1.2786 -0.3121 -0.3121 0.0888 0.0888 0.1670 0.1670 0.8802 0.8802 1.0474 1.0474 1.8276 1.8276 2.1458 2.1458 2.9790 2.9790 3.1746 3.1746 4.0414 4.0414 4.2242 4.2242 4.3630 4.3630 4.4844 4.4844 4.8287 4.8287 5.0509 5.0509 10.5127 10.5127 10.7894 10.7894 11.5084 11.5084 11.6041 11.6041 13.1175 13.1175 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 0.2291-0.0000 ( 4522 PWs) bands (ev): -13.3232 -13.3228 -12.5294 -12.5285 -11.0371 -11.0350 -10.1430 -10.1317 -8.9032 -8.8892 -8.7247 -8.6927 -4.0804 -4.0796 -3.6363 -3.6263 -2.6457 -2.6223 -0.9695 -0.8858 -0.4814 -0.4532 -0.2309 -0.1934 0.9399 0.9575 1.3794 1.4242 1.8220 1.8575 2.1579 2.1906 3.2754 3.2784 3.5513 3.5565 3.8509 3.8569 4.0332 4.0393 4.3061 4.3190 4.3579 4.3766 4.5834 4.5861 5.1269 5.1326 9.8971 9.8984 11.1101 11.1429 12.1476 12.1539 12.3693 12.3876 12.9259 12.9506 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 0.2291 0.2233 ( 4541 PWs) bands (ev): -13.2243 -13.2238 -12.5768 -12.5759 -10.9463 -10.9448 -10.0167 -10.0076 -9.3151 -9.3047 -8.8461 -8.8195 -4.2463 -4.2399 -3.2035 -3.1938 -2.8118 -2.8042 -0.6238 -0.5879 -0.3362 -0.3019 0.1700 0.1857 0.8411 0.8610 1.3001 1.3050 1.8066 1.8462 2.1000 2.1261 3.1728 3.1771 3.4353 3.4380 3.7505 3.7541 4.1186 4.1202 4.2847 4.2924 4.4049 4.4132 4.6174 4.6205 5.0356 5.0364 10.2720 10.2794 11.0188 11.0432 12.1143 12.1332 12.5313 12.5486 12.8410 12.8573 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 0.2291 0.4466 ( 4553 PWs) bands (ev): -12.9819 -12.9811 -12.7311 -12.7302 -10.6442 -10.6438 -10.0824 -10.0784 -9.6403 -9.6361 -9.1951 -9.1830 -4.2819 -4.2750 -3.8298 -3.8228 -1.4347 -1.4095 -0.3937 -0.3673 0.0493 0.0792 0.3257 0.3334 0.5918 0.6117 1.2902 1.3293 1.5315 1.5559 2.1569 2.1665 3.0326 3.0376 3.1289 3.1355 3.8155 3.8217 3.9706 3.9790 4.2713 4.2749 4.3894 4.3916 4.8836 4.8904 5.0342 5.0422 10.7764 10.7848 10.9438 10.9617 11.4578 11.4711 12.0872 12.1202 12.8545 12.8719 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 0.4581-0.0000 ( 4546 PWs) bands (ev): -13.0683 -13.0680 -12.6048 -12.6042 -11.1457 -11.1438 -10.6516 -10.6472 -8.7597 -8.7323 -8.6113 -8.5756 -3.9842 -3.9814 -3.4443 -3.4356 -1.6585 -1.6569 -1.4255 -1.3613 -0.7693 -0.7407 0.1335 0.1537 1.0808 1.1019 1.2596 1.3066 1.5137 1.5380 2.1064 2.1116 3.1762 3.1816 3.2410 3.2485 3.5502 3.5572 3.7903 3.7950 4.1290 4.1425 4.5469 4.5513 4.5729 4.5746 5.0796 5.0810 10.9888 11.0016 11.3932 11.4314 12.3586 12.3828 12.7494 12.7891 12.9775 13.0020 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 0.4581 0.2233 ( 4542 PWs) bands (ev): -12.9968 -12.9963 -12.6184 -12.6179 -11.0116 -11.0099 -10.5411 -10.5370 -9.1464 -9.1269 -8.9091 -8.8826 -3.8519 -3.8476 -3.0944 -3.0798 -1.8522 -1.8427 -0.9247 -0.8995 -0.5081 -0.4796 -0.0132 0.0080 0.8601 0.8804 1.0152 1.0376 1.7249 1.7460 2.2307 2.2387 2.8638 2.8663 3.2890 3.2965 3.6752 3.6792 3.8678 3.8698 4.0302 4.0374 4.5381 4.5422 4.6906 4.6941 5.0380 5.0396 11.0281 11.0404 11.1844 11.2136 11.7951 11.8094 12.6342 12.6509 12.9496 12.9589 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 0.4581 0.4466 ( 4548 PWs) bands (ev): -12.8334 -12.8327 -12.6870 -12.6863 -10.6099 -10.6093 -10.2324 -10.2299 -9.8515 -9.8448 -9.5406 -9.5296 -3.4724 -3.4646 -2.9198 -2.9131 -1.8228 -1.8026 -1.0457 -1.0202 0.2165 0.2540 0.4561 0.4643 0.8397 0.8741 1.1483 1.1845 1.5206 1.5547 1.8738 1.8927 2.7279 2.7323 3.0356 3.0477 3.7033 3.7064 3.7690 3.7714 4.1203 4.1255 4.3782 4.3821 4.8649 4.8680 4.9545 4.9590 11.1363 11.1724 11.2798 11.3255 11.7532 11.7786 12.4976 12.5195 12.8052 12.8340 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 0.1117-0.0000 ( 4522 PWs) bands (ev): -13.3232 -13.3228 -12.5294 -12.5285 -11.0371 -11.0351 -10.1430 -10.1317 -8.9032 -8.8892 -8.7247 -8.6927 -4.0804 -4.0796 -3.6363 -3.6263 -2.6457 -2.6223 -0.9695 -0.8858 -0.4814 -0.4532 -0.2309 -0.1934 0.9399 0.9575 1.3794 1.4242 1.8220 1.8575 2.1579 2.1906 3.2754 3.2784 3.5513 3.5565 3.8509 3.8569 4.0332 4.0393 4.3061 4.3190 4.3579 4.3766 4.5834 4.5861 5.1269 5.1326 9.8971 9.8984 11.1101 11.1429 12.1476 12.1539 12.3693 12.3876 12.9259 12.9506 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 0.1117 0.2233 ( 4541 PWs) bands (ev): -13.2243 -13.2238 -12.5768 -12.5759 -10.9463 -10.9448 -10.0167 -10.0076 -9.3151 -9.3047 -8.8461 -8.8195 -4.2463 -4.2399 -3.2035 -3.1938 -2.8118 -2.8042 -0.6238 -0.5879 -0.3362 -0.3019 0.1700 0.1857 0.8411 0.8610 1.3001 1.3050 1.8066 1.8462 2.1000 2.1261 3.1728 3.1771 3.4353 3.4380 3.7505 3.7541 4.1186 4.1202 4.2847 4.2924 4.4049 4.4132 4.6174 4.6205 5.0356 5.0364 10.2720 10.2794 11.0188 11.0432 12.1143 12.1332 12.5313 12.5486 12.8410 12.8573 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 0.1117 0.4466 ( 4553 PWs) bands (ev): -12.9819 -12.9811 -12.7311 -12.7302 -10.6442 -10.6438 -10.0824 -10.0784 -9.6403 -9.6361 -9.1951 -9.1830 -4.2819 -4.2750 -3.8298 -3.8228 -1.4347 -1.4095 -0.3937 -0.3673 0.0493 0.0792 0.3257 0.3334 0.5918 0.6117 1.2902 1.3293 1.5315 1.5559 2.1569 2.1665 3.0326 3.0376 3.1289 3.1355 3.8155 3.8217 3.9706 3.9790 4.2713 4.2749 4.3894 4.3916 4.8836 4.8904 5.0342 5.0422 10.7764 10.7848 10.9438 10.9617 11.4578 11.4711 12.0872 12.1202 12.8545 12.8719 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 0.3407-0.0000 ( 4531 PWs) bands (ev): -13.1624 -13.1618 -12.5386 -12.5385 -10.9933 -10.9881 -10.7419 -10.7376 -8.7618 -8.7340 -8.5942 -8.5580 -4.1929 -4.1907 -3.3062 -3.2966 -1.8161 -1.7885 -1.3352 -1.2590 -0.9902 -0.9351 0.3449 0.3655 0.9867 1.0296 1.3329 1.3528 1.4715 1.5184 2.2259 2.2827 3.1046 3.1152 3.2788 3.2858 3.5451 3.5506 4.0427 4.0650 4.2571 4.2575 4.2747 4.2766 4.6344 4.6354 5.0475 5.0525 10.5211 10.5292 11.5828 11.5975 12.2745 12.2925 12.5084 12.5351 12.9269 12.9502 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 0.3407 0.2233 ( 4550 PWs) bands (ev): -13.0811 -13.0803 -12.5744 -12.5740 -10.8229 -10.8192 -10.6525 -10.6492 -9.1225 -9.1028 -8.9170 -8.8903 -4.0865 -4.0859 -2.8038 -2.7974 -2.1846 -2.1701 -0.7663 -0.6997 -0.6800 -0.6247 0.3047 0.3062 0.4684 0.4705 1.1763 1.1785 1.6925 1.6926 2.4357 2.4559 2.8651 2.8664 3.2567 3.2592 3.7042 3.7121 4.0360 4.0490 4.2713 4.2725 4.3677 4.3690 4.5737 4.5737 5.0268 5.0296 10.6216 10.6238 11.1734 11.1876 11.8135 11.8255 12.7877 12.8025 13.0212 13.0266 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 0.3407 0.4466 ( 4535 PWs) bands (ev): -12.8865 -12.8855 -12.6917 -12.6909 -10.3542 -10.3532 -10.3347 -10.3339 -9.8054 -9.7974 -9.6287 -9.6171 -3.6688 -3.6650 -2.9514 -2.9512 -1.8167 -1.7918 -0.7897 -0.7681 0.1500 0.1632 0.2843 0.3488 0.6317 0.6342 1.3115 1.3515 1.3540 1.3832 2.2351 2.2623 2.6781 2.6788 2.9594 2.9655 3.8536 3.8599 4.0139 4.0229 4.2651 4.2673 4.4106 4.4112 4.6142 4.6220 4.9043 4.9099 10.8295 10.8325 11.1098 11.1162 11.6442 11.6785 12.6990 12.7186 12.7203 12.7556 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 0.5698-0.0000 ( 4552 PWs) bands (ev): -12.9411 -12.9405 -12.5927 -12.5925 -11.5498 -11.5474 -10.4200 -10.4121 -8.7647 -8.7373 -8.6427 -8.6069 -4.0793 -4.0767 -3.0613 -3.0583 -1.4614 -1.4108 -1.3238 -1.3044 -0.9285 -0.9043 -0.0731 -0.0492 0.8852 0.9008 0.9562 0.9950 1.7613 1.7924 2.5263 2.5580 2.7617 2.7749 3.1292 3.1464 3.5263 3.5281 3.9195 3.9343 4.0911 4.0918 4.5049 4.5092 4.7007 4.7037 4.9503 4.9523 11.1481 11.1715 11.8402 11.8647 12.3782 12.4058 12.7381 12.7474 12.7753 12.7935 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 0.5698 0.2233 ( 4548 PWs) bands (ev): -12.8862 -12.8854 -12.6017 -12.6014 -11.3806 -11.3792 -10.3229 -10.3164 -9.2058 -9.1863 -8.9106 -8.8840 -3.6847 -3.6764 -3.0032 -2.9911 -1.4288 -1.4161 -0.9876 -0.9592 -0.6600 -0.6471 -0.5459 -0.5212 0.9668 0.9793 1.2344 1.2483 1.5497 1.5617 2.5179 2.5269 2.6412 2.6599 3.0969 3.1109 3.6857 3.6897 3.9153 3.9222 4.1001 4.1029 4.4975 4.5007 4.6995 4.7008 4.9012 4.9047 11.0449 11.0647 11.5133 11.5324 11.6890 11.7058 12.6775 12.6956 12.9820 13.0035 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 0.5698 0.4466 ( 4554 PWs) bands (ev): -12.7623 -12.7614 -12.6523 -12.6517 -10.8774 -10.8756 -10.1432 -10.1366 -9.9420 -9.9373 -9.4765 -9.4656 -3.0006 -2.9956 -2.6420 -2.6299 -2.0114 -2.0079 -1.6068 -1.5928 0.2379 0.2631 0.5060 0.5543 1.0404 1.0740 1.2678 1.2836 1.3676 1.3861 1.9997 2.0434 2.5071 2.5123 2.9102 2.9202 3.8355 3.8422 3.9069 3.9116 4.1574 4.1644 4.3812 4.3875 4.6358 4.6368 4.7479 4.7514 11.1803 11.1945 11.3950 11.4092 11.9160 11.9571 12.4382 12.4567 12.7880 12.8092 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 = 0.2000-0.3465 0.0000 ( 4534 PWs) bands (ev): -13.0554 -13.0552 -12.5654 -12.5641 -11.5955 -11.5941 -9.9486 -9.9352 -8.9420 -8.9294 -8.7289 -8.6969 -4.0970 -4.0941 -3.2057 -3.1901 -1.9935 -1.9652 -1.1231 -1.0422 -0.4789 -0.4388 -0.3886 -0.3570 0.6471 0.6570 0.8537 0.8981 2.2430 2.2871 2.4452 2.4796 2.8403 2.8649 3.2805 3.2878 3.4892 3.5001 4.0321 4.0467 4.1970 4.2088 4.4534 4.4583 4.6440 4.6487 5.1389 5.1452 10.8913 10.8934 11.1551 11.1970 12.3083 12.3168 12.6591 12.6820 13.1561 13.1634 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 = 0.2000-0.3465 0.2233 ( 4544 PWs) bands (ev): -12.9783 -12.9778 -12.5837 -12.5824 -11.4643 -11.4635 -9.8666 -9.8553 -9.3988 -9.3873 -8.8527 -8.8259 -3.7876 -3.7778 -3.1834 -3.1666 -2.3728 -2.3560 -0.7539 -0.7208 -0.4154 -0.3839 0.0519 0.0740 0.6891 0.7017 1.1862 1.2094 1.8849 1.8935 2.4473 2.4724 2.7368 2.7435 3.1606 3.1705 3.5573 3.5634 4.0407 4.0448 4.1347 4.1428 4.3885 4.3910 4.7486 4.7522 5.0089 5.0114 11.0359 11.0593 11.2720 11.2946 12.1024 12.1252 12.4899 12.5061 12.9062 12.9227 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 = 0.2000-0.3465 0.4466 ( 4552 PWs) bands (ev): -12.8072 -12.8061 -12.6580 -12.6567 -11.0437 -11.0424 -10.3229 -10.3185 -9.5403 -9.5353 -9.1706 -9.1586 -3.7472 -3.7355 -3.3367 -3.3231 -1.8052 -1.7823 -0.9427 -0.9226 0.1766 0.2119 0.7370 0.7767 1.0040 1.0349 1.1917 1.2170 1.6116 1.6362 1.7332 1.7641 2.8236 2.8329 3.1001 3.1148 3.6888 3.6958 3.8156 3.8212 4.1112 4.1201 4.2323 4.2350 4.8625 4.8676 4.9258 4.9301 11.1275 11.1397 11.4055 11.4230 11.8535 11.8719 12.3015 12.3273 12.6903 12.7082 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 = 0.2000-0.1174-0.0000 ( 4517 PWs) bands (ev): -13.2832 -13.2830 -12.5249 -12.5233 -11.3435 -11.3424 -9.4380 -9.4339 -9.1643 -9.1533 -8.9387 -8.9198 -4.0599 -4.0580 -3.1476 -3.1414 -3.1266 -3.1176 -0.8261 -0.7955 -0.2645 -0.2503 -0.0830 -0.0744 0.4562 0.4929 0.7469 0.7609 2.2775 2.2789 2.5539 2.5741 3.2473 3.2473 3.2875 3.2949 3.8498 3.8551 4.0657 4.0707 4.2100 4.2156 4.4982 4.4994 4.6296 4.6296 5.1911 5.1928 10.0310 10.0322 10.8776 10.9206 12.3360 12.3404 12.4063 12.4104 13.2177 13.2424 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 = 0.2000-0.1174 0.2233 ( 4546 PWs) bands (ev): -13.1839 -13.1834 -12.5672 -12.5656 -11.2404 -11.2399 -9.4705 -9.4678 -9.3720 -9.3695 -9.0726 -9.0642 -3.9062 -3.9024 -3.5434 -3.5329 -2.9340 -2.9203 -0.7176 -0.7023 0.0531 0.0570 0.1716 0.1865 0.6429 0.6704 1.2335 1.2525 1.9478 1.9512 2.2123 2.2316 3.2068 3.2103 3.2444 3.2480 3.7932 3.8011 4.0034 4.0090 4.1742 4.1778 4.3835 4.3842 4.7989 4.7999 5.0296 5.0308 10.4913 10.4954 10.9519 10.9898 12.4871 12.4982 12.6822 12.6921 12.7628 12.7697 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 = 0.2000-0.1174 0.4466 ( 4559 PWs) bands (ev): -12.9452 -12.9441 -12.7077 -12.7062 -10.9009 -10.9000 -10.2710 -10.2691 -9.2250 -9.2223 -9.1082 -9.1052 -4.2273 -4.2216 -4.1086 -4.1018 -1.4725 -1.4570 -0.5970 -0.5905 0.1829 0.2084 0.3913 0.4098 1.0653 1.0704 1.2586 1.2738 1.5757 1.5882 1.9234 1.9240 3.1586 3.1699 3.2003 3.2099 3.7768 3.7878 3.8977 3.9062 4.0894 4.0929 4.2151 4.2156 5.0175 5.0203 5.0575 5.0601 10.9687 10.9849 11.0077 11.0152 11.6457 11.6493 11.8371 11.8535 13.1191 13.1235 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 0.2233-0.0000 ( 4546 PWs) bands (ev): -13.0683 -13.0680 -12.6048 -12.6042 -11.1457 -11.1438 -10.6516 -10.6472 -8.7597 -8.7323 -8.6113 -8.5756 -3.9842 -3.9814 -3.4443 -3.4356 -1.6585 -1.6569 -1.4255 -1.3613 -0.7693 -0.7407 0.1335 0.1537 1.0808 1.1019 1.2596 1.3066 1.5138 1.5380 2.1064 2.1116 3.1762 3.1816 3.2410 3.2485 3.5502 3.5571 3.7903 3.7950 4.1290 4.1425 4.5469 4.5513 4.5729 4.5746 5.0796 5.0810 10.9888 11.0016 11.3932 11.4314 12.3586 12.3828 12.7494 12.7891 12.9775 13.0020 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 0.2233 0.2233 ( 4542 PWs) bands (ev): -12.9968 -12.9963 -12.6184 -12.6179 -11.0116 -11.0099 -10.5411 -10.5370 -9.1464 -9.1269 -8.9091 -8.8826 -3.8519 -3.8476 -3.0944 -3.0798 -1.8522 -1.8427 -0.9247 -0.8995 -0.5081 -0.4796 -0.0132 0.0080 0.8601 0.8804 1.0153 1.0376 1.7249 1.7460 2.2307 2.2387 2.8638 2.8663 3.2890 3.2965 3.6752 3.6792 3.8678 3.8698 4.0302 4.0374 4.5381 4.5422 4.6906 4.6941 5.0380 5.0396 11.0281 11.0404 11.1844 11.2136 11.7951 11.8094 12.6342 12.6509 12.9496 12.9590 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 0.2233 0.4466 ( 4548 PWs) bands (ev): -12.8334 -12.8327 -12.6870 -12.6863 -10.6099 -10.6093 -10.2324 -10.2299 -9.8515 -9.8448 -9.5406 -9.5296 -3.4724 -3.4646 -2.9198 -2.9131 -1.8228 -1.8026 -1.0457 -1.0202 0.2165 0.2540 0.4561 0.4644 0.8397 0.8741 1.1483 1.1845 1.5206 1.5547 1.8738 1.8927 2.7279 2.7323 3.0356 3.0477 3.7033 3.7064 3.7690 3.7714 4.1203 4.1255 4.3782 4.3821 4.8649 4.8680 4.9545 4.9590 11.1363 11.1724 11.2798 11.3255 11.7532 11.7786 12.4976 12.5195 12.8052 12.8340 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 0.4524-0.0000 ( 4552 PWs) bands (ev): -12.9411 -12.9405 -12.5927 -12.5925 -11.5498 -11.5475 -10.4200 -10.4121 -8.7647 -8.7373 -8.6427 -8.6069 -4.0793 -4.0767 -3.0613 -3.0583 -1.4614 -1.4108 -1.3238 -1.3044 -0.9285 -0.9043 -0.0731 -0.0492 0.8852 0.9008 0.9562 0.9950 1.7613 1.7924 2.5263 2.5580 2.7617 2.7749 3.1292 3.1464 3.5263 3.5281 3.9195 3.9343 4.0911 4.0918 4.5049 4.5092 4.7007 4.7037 4.9503 4.9523 11.1481 11.1715 11.8402 11.8647 12.3782 12.4058 12.7381 12.7474 12.7753 12.7935 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 0.4524 0.2233 ( 4548 PWs) bands (ev): -12.8862 -12.8854 -12.6017 -12.6014 -11.3806 -11.3792 -10.3229 -10.3164 -9.2058 -9.1863 -8.9106 -8.8840 -3.6847 -3.6764 -3.0032 -2.9911 -1.4288 -1.4161 -0.9876 -0.9592 -0.6600 -0.6471 -0.5459 -0.5212 0.9668 0.9793 1.2344 1.2483 1.5497 1.5617 2.5179 2.5269 2.6412 2.6599 3.0969 3.1109 3.6857 3.6897 3.9153 3.9222 4.1001 4.1029 4.4975 4.5007 4.6995 4.7008 4.9012 4.9047 11.0449 11.0647 11.5133 11.5324 11.6890 11.7058 12.6775 12.6956 12.9820 13.0035 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 0.4524 0.4466 ( 4554 PWs) bands (ev): -12.7623 -12.7614 -12.6523 -12.6517 -10.8774 -10.8756 -10.1432 -10.1366 -9.9420 -9.9373 -9.4765 -9.4656 -3.0006 -2.9956 -2.6420 -2.6299 -2.0114 -2.0079 -1.6068 -1.5928 0.2379 0.2631 0.5060 0.5543 1.0404 1.0740 1.2678 1.2836 1.3676 1.3861 1.9997 2.0434 2.5071 2.5123 2.9102 2.9202 3.8355 3.8422 3.9069 3.9116 4.1574 4.1644 4.3812 4.3875 4.6358 4.6368 4.7479 4.7514 11.1803 11.1945 11.3950 11.4092 11.9160 11.9571 12.4382 12.4567 12.7880 12.8092 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 0.6815-0.0000 ( 4560 PWs) bands (ev): -12.7795 -12.7789 -12.5538 -12.5537 -12.0470 -12.0462 -9.8463 -9.8320 -8.9683 -8.9537 -8.7438 -8.7100 -4.1608 -4.1597 -2.7597 -2.7571 -1.3632 -1.3212 -1.1129 -1.0504 -0.8286 -0.8032 -0.5326 -0.5206 0.2246 0.2880 0.8349 0.8358 2.2280 2.2315 2.5546 2.5989 3.0210 3.0240 3.0458 3.0976 3.3444 3.3526 3.9032 3.9196 4.0234 4.0276 4.4382 4.4448 4.8329 4.8372 5.1481 5.1556 11.4517 11.4650 11.6363 11.6548 12.0553 12.0708 12.8233 12.8368 12.8949 12.9758 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 0.6815 0.2233 ( 4554 PWs) bands (ev): -12.7461 -12.7455 -12.5632 -12.5632 -11.8570 -11.8567 -9.7611 -9.7493 -9.4819 -9.4718 -8.8629 -8.8359 -3.5035 -3.4974 -3.1217 -3.1122 -1.9660 -1.9652 -0.7612 -0.7578 -0.5251 -0.4818 -0.3413 -0.2869 0.7367 0.7677 0.9577 0.9583 2.2289 2.2317 2.3673 2.3711 2.8266 2.8282 2.8720 2.8737 3.4597 3.4618 3.8561 3.8628 4.1117 4.1120 4.5003 4.5042 4.7344 4.7382 4.9824 4.9880 11.3411 11.3556 11.6475 11.6616 12.1400 12.1473 12.2196 12.2417 13.2020 13.2116 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 0.6815 0.4466 ( 4549 PWs) bands (ev): -12.6703 -12.6697 -12.6002 -12.5999 -11.3035 -11.3021 -10.4482 -10.4437 -9.5123 -9.5091 -9.1671 -9.1559 -3.2522 -3.2503 -2.8177 -2.8127 -2.2768 -2.2651 -1.3000 -1.2963 0.2876 0.3095 0.7418 0.7729 1.0934 1.0936 1.2406 1.2499 1.5476 1.5519 2.0157 2.0740 2.5344 2.5394 2.8629 2.8662 3.7205 3.7217 3.8356 3.8365 4.1713 4.1719 4.3882 4.3897 4.6014 4.6071 4.7018 4.7045 11.2260 11.2269 11.6246 11.6353 12.1226 12.1439 12.5162 12.5677 12.5918 12.6021 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 = 0.4000-0.2348-0.0000 ( 4552 PWs) bands (ev): -12.8818 -12.8815 -12.5377 -12.5367 -12.0043 -12.0040 -9.3845 -9.3825 -9.0984 -9.0814 -8.9852 -8.9632 -4.1909 -4.1890 -2.6172 -2.6025 -2.2216 -2.2017 -0.7511 -0.6964 -0.4786 -0.4660 -0.2445 -0.2071 0.0268 0.0644 0.4636 0.4728 2.2149 2.2181 2.7961 2.7975 3.0133 3.0231 3.2114 3.2118 3.3354 3.3471 3.8710 3.8734 4.1168 4.1190 4.2796 4.2801 4.9902 4.9905 5.2660 5.2671 11.2403 11.2440 11.2560 11.2981 12.0843 12.1096 13.0073 13.0086 13.0244 13.0281 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 = 0.4000-0.2348 0.2233 ( 4547 PWs) bands (ev): -12.8225 -12.8220 -12.5518 -12.5508 -11.8460 -11.8458 -9.5649 -9.5644 -9.3349 -9.3334 -9.0373 -9.0330 -3.5658 -3.5638 -2.9699 -2.9549 -2.7919 -2.7824 -0.6517 -0.6344 -0.1285 -0.1263 0.2617 0.2764 0.4416 0.4450 0.6715 0.6818 2.3466 2.3580 2.4791 2.4845 2.6949 2.6971 3.0242 3.0256 3.3692 3.3743 3.8388 3.8409 4.1296 4.1306 4.3500 4.3506 4.9507 4.9513 5.0424 5.0427 11.2991 11.3349 11.6292 11.6308 12.2065 12.2240 12.4988 12.5016 13.1892 13.1916 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 = 0.4000-0.2348 0.4466 ( 4550 PWs) bands (ev): -12.7023 -12.7013 -12.6033 -12.6022 -11.3475 -11.3465 -10.5244 -10.5229 -9.2163 -9.2150 -9.0999 -9.0983 -3.6074 -3.6043 -3.4556 -3.4507 -1.9421 -1.9335 -0.9575 -0.9557 0.3442 0.3638 0.8583 0.8963 1.0793 1.0829 1.0944 1.1243 1.6780 1.6896 1.8241 1.8313 2.8429 2.8434 2.9292 2.9338 3.6021 3.6047 3.7611 3.7618 4.0712 4.0716 4.2186 4.2229 4.8492 4.8495 4.8852 4.8857 11.2436 11.2508 11.4109 11.4137 12.3011 12.3523 12.3905 12.4234 12.8430 12.8995 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 = 0.4000-0.0057-0.0000 ( 4534 PWs) bands (ev): -13.0554 -13.0552 -12.5654 -12.5641 -11.5955 -11.5941 -9.9486 -9.9352 -8.9420 -8.9294 -8.7289 -8.6969 -4.0970 -4.0941 -3.2057 -3.1901 -1.9935 -1.9652 -1.1231 -1.0422 -0.4789 -0.4388 -0.3886 -0.3570 0.6471 0.6570 0.8537 0.8981 2.2430 2.2871 2.4452 2.4796 2.8403 2.8649 3.2805 3.2878 3.4892 3.5001 4.0321 4.0467 4.1970 4.2088 4.4534 4.4583 4.6440 4.6487 5.1389 5.1452 10.8913 10.8934 11.1551 11.1970 12.3083 12.3168 12.6591 12.6820 13.1561 13.1634 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 = 0.4000-0.0057 0.2233 ( 4544 PWs) bands (ev): -12.9783 -12.9778 -12.5837 -12.5824 -11.4643 -11.4635 -9.8666 -9.8553 -9.3988 -9.3873 -8.8527 -8.8259 -3.7876 -3.7778 -3.1834 -3.1666 -2.3728 -2.3560 -0.7539 -0.7208 -0.4154 -0.3839 0.0519 0.0740 0.6891 0.7017 1.1862 1.2094 1.8849 1.8935 2.4473 2.4724 2.7368 2.7435 3.1606 3.1705 3.5573 3.5634 4.0407 4.0448 4.1347 4.1428 4.3885 4.3910 4.7486 4.7522 5.0089 5.0114 11.0359 11.0593 11.2720 11.2946 12.1024 12.1252 12.4899 12.5061 12.9062 12.9227 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 = 0.4000-0.0057 0.4466 ( 4552 PWs) bands (ev): -12.8072 -12.8061 -12.6580 -12.6567 -11.0437 -11.0424 -10.3229 -10.3185 -9.5403 -9.5353 -9.1706 -9.1586 -3.7472 -3.7355 -3.3367 -3.3231 -1.8052 -1.7823 -0.9427 -0.9226 0.1766 0.2119 0.7370 0.7767 1.0040 1.0349 1.1917 1.2170 1.6116 1.6362 1.7332 1.7641 2.8236 2.8329 3.1001 3.1148 3.6888 3.6958 3.8156 3.8212 4.1112 4.1201 4.2323 4.2350 4.8625 4.8676 4.9258 4.9301 11.1275 11.1397 11.4055 11.4230 11.8535 11.8719 12.3015 12.3273 12.6903 12.7082 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 6.9066 ev ! total energy = -193.60785173 Ry Harris-Foulkes estimate = -193.60785172 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -53.25481885 Ry hartree contribution = 54.25018156 Ry xc contribution = -65.67533242 Ry ewald contribution = -128.92788201 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Ge2N2O.save init_run : 12.91s CPU 31.85s WALL ( 1 calls) electrons : 143.37s CPU 147.81s WALL ( 1 calls) Called by init_run: wfcinit : 3.87s CPU 7.18s WALL ( 1 calls) potinit : 0.56s CPU 2.72s WALL ( 1 calls) Called by electrons: c_bands : 126.16s CPU 127.53s WALL ( 12 calls) sum_band : 15.30s CPU 16.25s WALL ( 12 calls) v_of_rho : 0.37s CPU 1.39s WALL ( 13 calls) v_h : 0.05s CPU 0.12s WALL ( 13 calls) v_xc : 0.32s CPU 0.84s WALL ( 13 calls) newd : 1.24s CPU 1.71s WALL ( 13 calls) mix_rho : 0.42s CPU 1.58s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.33s WALL ( 975 calls) cegterg : 123.38s CPU 124.45s WALL ( 468 calls) Called by sum_band: sum_band:bec : 0.89s CPU 1.09s WALL ( 468 calls) addusdens : 0.44s CPU 0.49s WALL ( 12 calls) Called by *egterg: h_psi : 62.88s CPU 65.00s WALL ( 1927 calls) s_psi : 5.04s CPU 5.21s WALL ( 1927 calls) g_psi : 0.13s CPU 0.14s WALL ( 1420 calls) cdiaghg : 35.19s CPU 35.00s WALL ( 1888 calls) cegterg:over : 10.44s CPU 10.08s WALL ( 1420 calls) cegterg:upda : 1.91s CPU 2.40s WALL ( 1420 calls) cegterg:last : 0.90s CPU 1.07s WALL ( 468 calls) Called by h_psi: h_psi:vloc : 49.54s CPU 50.51s WALL ( 1927 calls) h_psi:vnl : 13.24s CPU 14.29s WALL ( 1927 calls) add_vuspsi : 3.80s CPU 4.46s WALL ( 1927 calls) General routines calbec : 12.71s CPU 12.82s WALL ( 2395 calls) fft : 0.90s CPU 2.91s WALL ( 387 calls) ffts : 0.03s CPU 0.05s WALL ( 100 calls) fftw : 54.77s CPU 55.57s WALL ( 357708 calls) interpolate : 0.29s CPU 0.40s WALL ( 100 calls) Parallel routines fft_scatter : 35.19s CPU 35.70s WALL ( 358195 calls) PWSCF : 2m44.18s CPU 3m48.60s WALL This run was terminated on: 11:57: 8 22Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=