Program PWSCF v.5.1.1 starts on 24Nov2015 at 17:14:37 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 50 29 8 1856 813 126 Max 51 30 9 1863 842 131 Sum 2437 1421 409 89279 39505 6179 bravais-lattice index = 14 lattice parameter (alat) = 10.2803 a.u. unit-cell volume = 905.9555 (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)= 10.280304 celldm(2)= 1.000000 celldm(3)= 0.932887 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.448385 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.448385 0.893841 0.000000 ) a(3) = ( 0.000000 0.000000 0.932887 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.501638 -0.000000 ) b(2) = ( 0.000000 1.118768 -0.000000 ) b(3) = ( 0.000000 0.000000 1.071941 ) 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 ) ( 0.4664434 ) 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 0.2143883), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4287766), wk = 0.0160000 k( 4) = ( 0.0000000 0.2237535 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2237535 0.2143883), wk = 0.0320000 k( 6) = ( 0.0000000 0.2237535 0.4287766), wk = 0.0320000 k( 7) = ( 0.0000000 0.4475071 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4475071 0.2143883), wk = 0.0320000 k( 9) = ( 0.0000000 0.4475071 0.4287766), wk = 0.0320000 k( 10) = ( 0.2000000 0.1003277 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.1003277 0.2143883), wk = 0.0320000 k( 12) = ( 0.2000000 0.1003277 0.4287766), wk = 0.0320000 k( 13) = ( 0.2000000 0.3240812 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.3240812 0.2143883), wk = 0.0320000 k( 15) = ( 0.2000000 0.3240812 0.4287766), wk = 0.0320000 k( 16) = ( 0.2000000 0.5478347 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.5478347 0.2143883), wk = 0.0320000 k( 18) = ( 0.2000000 0.5478347 0.4287766), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3471794 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3471794 0.2143883), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3471794 0.4287766), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1234259 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1234259 0.2143883), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1234259 0.4287766), wk = 0.0320000 k( 25) = ( 0.4000000 0.2006553 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.2006553 0.2143883), wk = 0.0320000 k( 27) = ( 0.4000000 0.2006553 0.4287766), wk = 0.0320000 k( 28) = ( 0.4000000 0.4244089 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4244089 0.2143883), wk = 0.0320000 k( 30) = ( 0.4000000 0.4244089 0.4287766), wk = 0.0320000 k( 31) = ( 0.4000000 0.6481624 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.6481624 0.2143883), wk = 0.0320000 k( 33) = ( 0.4000000 0.6481624 0.4287766), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2468517 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2468517 0.2143883), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2468517 0.4287766), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0230982 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.0230982 0.2143883), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0230982 0.4287766), 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: 89279 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 39505 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 214, 58) NL pseudopotentials 0.23 Mb ( 107, 140) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1863) G-vector shells 0.01 Mb ( 952) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.76 Mb ( 214, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.25 Mb ( 140, 2, 58) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 47.99716, renormalised to 48.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 40.4 secs per-process dynamical memory: 32.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 54.9 secs total energy = -193.30592751 Ry Harris-Foulkes estimate = -194.51293178 Ry estimated scf accuracy < 2.93214352 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.11E-03, avg # of iterations = 2.0 total cpu time spent up to now is 66.2 secs total energy = -193.70637853 Ry Harris-Foulkes estimate = -193.74461288 Ry estimated scf accuracy < 0.14568220 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.04E-04, avg # of iterations = 5.3 total cpu time spent up to now is 82.4 secs total energy = -193.73236476 Ry Harris-Foulkes estimate = -193.73521249 Ry estimated scf accuracy < 0.03189909 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.65E-05, avg # of iterations = 1.3 total cpu time spent up to now is 90.5 secs total energy = -193.73259331 Ry Harris-Foulkes estimate = -193.73306045 Ry estimated scf accuracy < 0.00806415 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.68E-05, avg # of iterations = 2.2 total cpu time spent up to now is 99.3 secs total energy = -193.73288867 Ry Harris-Foulkes estimate = -193.73294023 Ry estimated scf accuracy < 0.00015905 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.31E-07, avg # of iterations = 5.2 total cpu time spent up to now is 120.0 secs total energy = -193.73306019 Ry Harris-Foulkes estimate = -193.73307296 Ry estimated scf accuracy < 0.00004364 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.09E-08, avg # of iterations = 1.6 total cpu time spent up to now is 128.4 secs total energy = -193.73306033 Ry Harris-Foulkes estimate = -193.73306304 Ry estimated scf accuracy < 0.00000901 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.88E-08, avg # of iterations = 3.0 total cpu time spent up to now is 142.2 secs total energy = -193.73306363 Ry Harris-Foulkes estimate = -193.73306462 Ry estimated scf accuracy < 0.00000328 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.83E-09, avg # of iterations = 2.0 total cpu time spent up to now is 153.2 secs total energy = -193.73306424 Ry Harris-Foulkes estimate = -193.73306423 Ry estimated scf accuracy < 0.00000014 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.96E-10, avg # of iterations = 3.0 total cpu time spent up to now is 166.4 secs total energy = -193.73306423 Ry Harris-Foulkes estimate = -193.73306432 Ry estimated scf accuracy < 0.00000022 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.96E-10, avg # of iterations = 2.1 total cpu time spent up to now is 177.5 secs total energy = -193.73306430 Ry Harris-Foulkes estimate = -193.73306429 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.28E-11, avg # of iterations = 2.0 total cpu time spent up to now is 186.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4925 PWs) bands (ev): -13.3770 -13.3770 -12.5750 -12.5750 -11.2106 -11.2106 -9.9155 -9.9155 -9.7938 -9.7938 -9.5175 -9.5175 -4.4106 -4.4106 -3.7767 -3.7767 -3.7377 -3.7377 -1.1104 -1.1104 -0.7836 -0.7836 -0.7273 -0.7273 0.3003 0.3003 1.1437 1.1437 1.5087 1.5087 1.5699 1.5699 2.4499 2.4499 2.7661 2.7661 3.2406 3.2406 3.5360 3.5360 3.8319 3.8319 3.9601 3.9601 3.9740 3.9740 4.0526 4.0526 7.3019 7.3019 9.3353 9.3353 9.9482 9.9482 10.4485 10.4485 12.2544 12.2544 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 ( 4917 PWs) bands (ev): -13.2813 -13.2813 -12.6256 -12.6256 -11.1458 -11.1458 -9.8711 -9.8711 -9.8555 -9.8555 -9.7682 -9.7682 -4.1210 -4.1210 -4.1158 -4.1158 -3.7618 -3.7618 -0.7997 -0.7997 -0.6438 -0.6438 -0.1781 -0.1781 0.6649 0.6649 0.9596 0.9596 1.0312 1.0312 1.2202 1.2202 2.3651 2.3651 2.7171 2.7171 3.4189 3.4189 3.4396 3.4396 3.8475 3.8475 3.9174 3.9174 3.9522 3.9522 4.0143 4.0143 7.9011 7.9011 9.2635 9.2635 10.4233 10.4233 10.5316 10.5316 10.9763 10.9763 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 0.4288 ( 4913 PWs) bands (ev): -13.0424 -13.0424 -12.7872 -12.7872 -10.9196 -10.9196 -10.4677 -10.4677 -9.7785 -9.7785 -9.7384 -9.7384 -4.5750 -4.5750 -4.5675 -4.5675 -2.2731 -2.2731 -0.6892 -0.6892 -0.2794 -0.2794 0.0384 0.0384 0.1798 0.1798 0.5526 0.5526 1.1852 1.1852 1.2851 1.2851 2.2760 2.2760 2.4188 2.4188 3.3322 3.3322 3.4409 3.4409 3.9444 3.9444 3.9789 3.9789 4.0695 4.0695 4.1420 4.1420 8.7619 8.7619 9.1376 9.1376 9.5314 9.5314 9.5747 9.5747 11.2924 11.2924 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 ( 4941 PWs) bands (ev): -13.2742 -13.2740 -12.5861 -12.5853 -11.2422 -11.2401 -10.5055 -10.4933 -9.4912 -9.4812 -9.3968 -9.3706 -4.3877 -4.3839 -4.1390 -4.1327 -2.8612 -2.8416 -1.4538 -1.3748 -0.8916 -0.8663 -0.5671 -0.5184 0.5938 0.6242 1.0623 1.0808 1.2551 1.2864 1.2998 1.3299 2.5183 2.5216 2.7058 2.7225 3.1830 3.1881 3.4264 3.4330 3.5333 3.5481 3.8792 3.8811 3.9751 3.9775 4.1153 4.1205 7.8863 7.8881 9.5720 9.5957 10.1198 10.1268 10.6502 10.6667 11.5835 11.5851 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 ( 4931 PWs) bands (ev): -13.1868 -13.1864 -12.6253 -12.6245 -11.1688 -11.1670 -10.4055 -10.3955 -9.8185 -9.8099 -9.4963 -9.4735 -4.3804 -4.3765 -3.7520 -3.7485 -3.2817 -3.2735 -0.9469 -0.8965 -0.7360 -0.7146 -0.2378 -0.2262 0.4516 0.4594 0.8826 0.8974 1.0943 1.1074 1.4078 1.4301 2.3604 2.3651 2.5736 2.5823 3.1948 3.1987 3.4545 3.4575 3.6092 3.6126 3.8657 3.8696 3.9806 3.9849 4.0952 4.0987 8.3003 8.3083 9.4321 9.4492 10.1269 10.1479 10.7007 10.7165 10.9957 11.0177 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 0.4288 ( 4921 PWs) bands (ev): -12.9736 -12.9728 -12.7560 -12.7552 -10.9204 -10.9200 -10.4542 -10.4510 -10.1048 -10.1012 -9.7647 -9.7547 -4.4282 -4.4245 -4.0316 -4.0270 -2.3798 -2.3638 -1.0196 -0.9964 -0.2116 -0.1843 -0.0056 0.0097 0.2775 0.2900 0.6923 0.7222 0.9807 0.9951 1.3931 1.4021 2.2558 2.2635 2.3337 2.3436 3.2043 3.2087 3.3023 3.3077 3.7113 3.7161 3.8057 3.8110 4.1376 4.1430 4.2095 4.2159 9.0268 9.0393 9.2955 9.3069 9.4268 9.4390 9.9940 10.0194 11.3098 11.3289 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 ( 4952 PWs) bands (ev): -13.0359 -13.0357 -12.6582 -12.6576 -11.3214 -11.3191 -10.9484 -10.9432 -9.3905 -9.3693 -9.2922 -9.2641 -4.3464 -4.3448 -4.0437 -4.0394 -1.8402 -1.8235 -1.7334 -1.6865 -1.1278 -1.1012 -0.3097 -0.2836 0.4433 0.4838 0.7711 0.7956 1.0846 1.0929 1.3497 1.3579 2.3730 2.3819 2.6263 2.6358 2.8652 2.8682 3.2604 3.2666 3.5027 3.5091 3.8065 3.8084 3.9605 3.9628 4.2674 4.2679 8.9562 8.9628 9.8176 9.8383 10.5363 10.5629 10.6089 10.6219 11.2246 11.2406 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 ( 4936 PWs) bands (ev): -12.9738 -12.9734 -12.6659 -12.6653 -11.2115 -11.2093 -10.8574 -10.8527 -9.6921 -9.6758 -9.5237 -9.5014 -4.1799 -4.1784 -3.7200 -3.7119 -2.2152 -2.2067 -1.3141 -1.2894 -0.9109 -0.8906 -0.6376 -0.6203 0.4347 0.4582 0.9346 0.9570 1.1222 1.1280 1.5070 1.5146 2.1929 2.1985 2.4011 2.4135 3.0247 3.0294 3.2971 3.3015 3.4135 3.4171 3.8456 3.8472 4.0322 4.0342 4.2276 4.2298 8.9672 8.9805 9.5381 9.5529 9.8161 9.8425 10.8836 10.8926 11.3430 11.3620 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 0.4288 ( 4936 PWs) bands (ev): -12.8343 -12.8338 -12.7155 -12.7149 -10.8843 -10.8836 -10.6005 -10.5982 -10.2588 -10.2530 -10.0257 -10.0166 -3.7947 -3.7888 -3.2334 -3.2305 -2.6311 -2.6191 -1.7692 -1.7487 -0.2451 -0.2157 0.0420 0.0631 0.6009 0.6205 0.8357 0.8583 1.0786 1.0956 1.2925 1.3120 1.9204 1.9251 2.1061 2.1231 3.1057 3.1118 3.1860 3.1913 3.5045 3.5079 3.7054 3.7080 4.1576 4.1602 4.2012 4.2063 9.3566 9.3887 9.4535 9.4615 9.7345 9.7694 10.4110 10.4280 11.1687 11.1784 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 ( 4941 PWs) bands (ev): -13.2742 -13.2740 -12.5861 -12.5853 -11.2422 -11.2401 -10.5055 -10.4933 -9.4912 -9.4812 -9.3968 -9.3706 -4.3877 -4.3839 -4.1390 -4.1327 -2.8612 -2.8416 -1.4538 -1.3748 -0.8916 -0.8663 -0.5671 -0.5184 0.5938 0.6242 1.0623 1.0808 1.2551 1.2864 1.2998 1.3299 2.5183 2.5216 2.7058 2.7225 3.1830 3.1881 3.4264 3.4330 3.5333 3.5481 3.8792 3.8811 3.9751 3.9775 4.1153 4.1205 7.8863 7.8881 9.5720 9.5957 10.1198 10.1268 10.6502 10.6667 11.5835 11.5851 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 ( 4931 PWs) bands (ev): -13.1868 -13.1864 -12.6253 -12.6245 -11.1688 -11.1670 -10.4055 -10.3955 -9.8185 -9.8099 -9.4963 -9.4735 -4.3804 -4.3765 -3.7520 -3.7485 -3.2817 -3.2735 -0.9469 -0.8965 -0.7360 -0.7146 -0.2378 -0.2262 0.4516 0.4594 0.8826 0.8974 1.0943 1.1074 1.4078 1.4301 2.3604 2.3651 2.5736 2.5823 3.1948 3.1987 3.4545 3.4575 3.6092 3.6126 3.8657 3.8696 3.9806 3.9849 4.0952 4.0987 8.3003 8.3083 9.4321 9.4492 10.1269 10.1479 10.7007 10.7165 10.9957 11.0177 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 0.4288 ( 4921 PWs) bands (ev): -12.9736 -12.9728 -12.7560 -12.7552 -10.9204 -10.9200 -10.4542 -10.4510 -10.1048 -10.1012 -9.7647 -9.7547 -4.4282 -4.4245 -4.0316 -4.0270 -2.3798 -2.3638 -1.0196 -0.9964 -0.2116 -0.1843 -0.0056 0.0097 0.2775 0.2900 0.6923 0.7222 0.9807 0.9951 1.3931 1.4021 2.2558 2.2635 2.3337 2.3436 3.2043 3.2087 3.3023 3.3077 3.7113 3.7161 3.8057 3.8110 4.1376 4.1430 4.2095 4.2159 9.0268 9.0393 9.2955 9.3069 9.4268 9.4390 9.9940 10.0194 11.3098 11.3289 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 ( 4938 PWs) bands (ev): -13.1298 -13.1293 -12.5898 -12.5896 -11.2065 -11.2003 -11.0110 -11.0063 -9.3989 -9.3763 -9.2740 -9.2440 -4.4076 -4.4051 -4.0539 -4.0465 -1.9602 -1.9300 -1.6591 -1.5901 -1.3309 -1.2813 0.0004 0.0322 0.2627 0.2907 0.6568 0.6910 1.2901 1.3030 1.4159 1.4339 2.3884 2.3942 2.5922 2.5973 2.7309 2.7390 3.3650 3.3745 3.5902 3.5969 3.8314 3.8322 4.0470 4.0476 4.1892 4.1927 8.5766 8.5833 9.9953 10.0025 10.3457 10.3572 10.5598 10.5713 11.2470 11.2534 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 ( 4925 PWs) bands (ev): -13.0578 -13.0571 -12.6192 -12.6188 -11.0629 -11.0583 -10.9389 -10.9350 -9.6849 -9.6686 -9.5192 -9.4965 -4.3105 -4.3095 -3.6163 -3.6126 -2.4032 -2.3936 -1.1545 -1.0850 -1.0628 -1.0186 -0.5081 -0.5038 0.1855 0.1982 1.0384 1.0433 1.1914 1.2059 1.5996 1.5999 2.1223 2.1231 2.4293 2.4314 3.0205 3.0240 3.2930 3.3028 3.7507 3.7533 3.8215 3.8227 3.9586 3.9589 4.1710 4.1712 8.6708 8.6758 9.5161 9.5222 9.8224 9.8252 10.9911 11.0152 11.3239 11.3303 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 0.4288 ( 4929 PWs) bands (ev): -12.8867 -12.8856 -12.7181 -12.7172 -10.6937 -10.6933 -10.6555 -10.6552 -10.2414 -10.2351 -10.0791 -10.0692 -3.9258 -3.9200 -3.2289 -3.2248 -2.6775 -2.6577 -1.6286 -1.6063 -0.2267 -0.1688 -0.1036 -0.0732 0.4543 0.4643 0.7465 0.7767 1.0440 1.0471 1.5051 1.5327 1.8854 1.8909 2.1151 2.1286 3.2233 3.2274 3.3284 3.3294 3.7771 3.7798 3.8043 3.8050 3.9303 3.9382 4.1153 4.1236 9.1230 9.1352 9.3389 9.3444 9.6017 9.6213 10.5690 10.5946 11.1255 11.1337 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 0.5478-0.0000 ( 4929 PWs) bands (ev): -12.9192 -12.9185 -12.6444 -12.6442 -11.6748 -11.6717 -10.7565 -10.7480 -9.3835 -9.3628 -9.3292 -9.3023 -4.4560 -4.4537 -3.7740 -3.7694 -1.7461 -1.6968 -1.4437 -1.4186 -1.1518 -1.1427 -0.6715 -0.6541 0.1240 0.1738 0.6851 0.7070 1.3038 1.3177 1.7436 1.7629 2.0953 2.1085 2.5032 2.5132 2.7174 2.7198 3.3597 3.3617 3.5173 3.5266 3.8971 3.9017 4.0053 4.0076 4.1941 4.1960 9.3529 9.3639 9.7088 9.7117 10.4294 10.4458 10.7873 10.8129 10.9026 10.9099 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 0.5478 0.2144 ( 4939 PWs) bands (ev): -12.8723 -12.8715 -12.6480 -12.6479 -11.5305 -11.5283 -10.6791 -10.6721 -9.7244 -9.7077 -9.5421 -9.5201 -4.0907 -4.0850 -3.6570 -3.6505 -1.7912 -1.7843 -1.3761 -1.3570 -1.1382 -1.1090 -0.9177 -0.8886 0.5509 0.5666 0.7620 0.7756 1.2559 1.2616 1.7764 1.7858 2.0099 2.0193 2.2293 2.2413 2.9382 2.9441 3.3175 3.3205 3.5893 3.5936 3.8521 3.8551 4.0146 4.0168 4.1442 4.1476 9.1467 9.1552 9.4570 9.4688 9.8243 9.8429 10.7888 10.8018 11.4273 11.4391 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 0.5478 0.4288 ( 4924 PWs) bands (ev): -12.7688 -12.7679 -12.6823 -12.6817 -11.1026 -11.1016 -10.5093 -10.5038 -10.3470 -10.3417 -9.9932 -9.9845 -3.4345 -3.4325 -3.1455 -3.1373 -2.6125 -2.6066 -2.1566 -2.1444 -0.1708 -0.1489 -0.0037 0.0211 0.6825 0.7013 0.8222 0.8422 1.1488 1.1555 1.4398 1.4726 1.7305 1.7359 1.9592 1.9719 3.1636 3.1692 3.2941 3.2969 3.6030 3.6071 3.7073 3.7108 4.0059 4.0080 4.0486 4.0499 9.1987 9.2155 9.5823 9.5987 9.8329 9.8543 10.5476 10.5640 11.0407 11.0581 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 ( 4916 PWs) bands (ev): -13.0195 -13.0194 -12.6241 -12.6229 -11.7053 -11.7036 -10.3723 -10.3585 -9.5175 -9.5113 -9.4093 -9.3859 -4.5345 -4.5331 -3.6826 -3.6759 -2.4015 -2.3821 -1.5726 -1.4986 -0.7830 -0.7406 -0.5805 -0.5356 0.1535 0.1834 0.6022 0.6205 1.5278 1.5510 1.6390 1.6652 2.2173 2.2363 2.6201 2.6272 2.9046 2.9194 3.4471 3.4554 3.5993 3.6017 3.7930 3.7945 3.9304 3.9342 4.1720 4.1781 8.6606 8.6643 9.6249 9.6594 10.4670 10.4911 10.8090 10.8281 11.0312 11.0470 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 ( 4932 PWs) bands (ev): -12.9529 -12.9526 -12.6353 -12.6341 -11.5956 -11.5943 -10.3095 -10.2979 -9.8729 -9.8637 -9.5177 -9.4952 -4.1226 -4.1156 -3.7578 -3.7474 -2.8795 -2.8695 -1.0273 -0.9841 -0.6766 -0.6605 -0.3191 -0.3006 0.3165 0.3500 0.6551 0.6753 1.2196 1.2404 1.7189 1.7430 2.0697 2.0824 2.3751 2.3868 2.9894 2.9999 3.4263 3.4281 3.5860 3.5918 3.7634 3.7655 3.9817 3.9823 4.1500 4.1514 8.9488 8.9602 9.5851 9.6115 9.9782 9.9968 10.6305 10.6539 11.2145 11.2400 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 0.4288 ( 4919 PWs) bands (ev): -12.8080 -12.8072 -12.6886 -12.6875 -11.2418 -11.2409 -10.6386 -10.6350 -10.0487 -10.0442 -9.7664 -9.7568 -4.0586 -4.0523 -3.6909 -3.6818 -2.5581 -2.5431 -1.3722 -1.3547 -0.0880 -0.0628 0.2151 0.2279 0.5873 0.6005 0.7779 0.7876 1.1044 1.1228 1.1983 1.2141 2.0012 2.0089 2.1733 2.1861 3.1003 3.1099 3.2495 3.2549 3.5290 3.5365 3.6111 3.6159 4.1041 4.1074 4.1859 4.1887 9.1756 9.1816 9.5863 9.6077 9.7252 9.7415 10.1293 10.1452 11.1017 11.1307 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 ( 4937 PWs) bands (ev): -13.2330 -13.2329 -12.5848 -12.5833 -11.4908 -11.4898 -9.9065 -9.9039 -9.7882 -9.7814 -9.5142 -9.5017 -4.5358 -4.5347 -3.4694 -3.4616 -3.4549 -3.4496 -1.1674 -1.1519 -0.8514 -0.8349 -0.5053 -0.5050 0.1789 0.1833 0.5777 0.6103 1.6429 1.6633 1.7932 1.7979 2.4255 2.4458 2.5610 2.5697 3.4320 3.4453 3.4855 3.4877 3.5801 3.5815 3.7936 3.7937 3.8986 3.8997 4.0429 4.0455 7.9190 7.9213 9.3873 9.4219 10.2705 10.2736 10.6309 10.6508 11.5403 11.5526 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 ( 4929 PWs) bands (ev): -13.1457 -13.1454 -12.6185 -12.6171 -11.4063 -11.4058 -9.9551 -9.9493 -9.8671 -9.8662 -9.7027 -9.6932 -4.1207 -4.1183 -3.8444 -3.8393 -3.6238 -3.6137 -0.8494 -0.8421 -0.3775 -0.3685 -0.2730 -0.2499 0.4310 0.4455 0.5650 0.5970 1.2046 1.2180 1.4808 1.4893 2.4223 2.4282 2.4854 2.4889 3.2964 3.3058 3.4321 3.4358 3.6509 3.6547 3.6822 3.6831 4.0101 4.0116 4.0792 4.0797 8.4344 8.4357 9.4051 9.4325 10.3547 10.3574 10.7066 10.7080 10.8266 10.8555 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 0.4288 ( 4919 PWs) bands (ev): -12.9374 -12.9365 -12.7343 -12.7330 -11.1248 -11.1241 -10.5983 -10.5972 -9.7867 -9.7853 -9.7303 -9.7281 -4.3779 -4.3751 -4.3281 -4.3248 -2.3556 -2.3507 -0.9598 -0.9543 -0.0285 -0.0028 0.1473 0.1538 0.2820 0.2945 0.7574 0.7773 1.0091 1.0387 1.1958 1.1989 2.3520 2.3551 2.3691 2.3721 3.2286 3.2403 3.3176 3.3268 3.5277 3.5294 3.5663 3.5667 4.2292 4.2309 4.2643 4.2664 9.1713 9.1773 9.2648 9.2666 9.5763 9.5786 9.6944 9.7098 11.3925 11.4145 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 ( 4952 PWs) bands (ev): -13.0359 -13.0357 -12.6582 -12.6576 -11.3214 -11.3191 -10.9484 -10.9432 -9.3905 -9.3693 -9.2922 -9.2641 -4.3464 -4.3448 -4.0437 -4.0394 -1.8402 -1.8235 -1.7334 -1.6865 -1.1278 -1.1012 -0.3097 -0.2836 0.4433 0.4838 0.7711 0.7956 1.0846 1.0929 1.3497 1.3579 2.3730 2.3819 2.6263 2.6358 2.8652 2.8682 3.2604 3.2666 3.5027 3.5091 3.8065 3.8084 3.9605 3.9628 4.2674 4.2679 8.9562 8.9628 9.8176 9.8383 10.5363 10.5629 10.6089 10.6219 11.2246 11.2406 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 ( 4936 PWs) bands (ev): -12.9738 -12.9734 -12.6659 -12.6653 -11.2115 -11.2093 -10.8574 -10.8527 -9.6921 -9.6758 -9.5237 -9.5014 -4.1799 -4.1784 -3.7200 -3.7119 -2.2152 -2.2067 -1.3141 -1.2894 -0.9109 -0.8906 -0.6376 -0.6203 0.4347 0.4582 0.9346 0.9570 1.1222 1.1280 1.5070 1.5146 2.1929 2.1985 2.4011 2.4135 3.0247 3.0294 3.2971 3.3015 3.4135 3.4171 3.8456 3.8472 4.0322 4.0342 4.2276 4.2298 8.9672 8.9805 9.5381 9.5529 9.8161 9.8425 10.8836 10.8926 11.3430 11.3620 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 0.4288 ( 4936 PWs) bands (ev): -12.8343 -12.8338 -12.7155 -12.7149 -10.8843 -10.8836 -10.6005 -10.5982 -10.2589 -10.2530 -10.0257 -10.0166 -3.7947 -3.7888 -3.2334 -3.2305 -2.6311 -2.6191 -1.7692 -1.7487 -0.2451 -0.2157 0.0420 0.0631 0.6009 0.6205 0.8357 0.8583 1.0786 1.0956 1.2925 1.3120 1.9204 1.9251 2.1061 2.1231 3.1057 3.1118 3.1860 3.1914 3.5045 3.5079 3.7054 3.7080 4.1576 4.1602 4.2012 4.2063 9.3566 9.3887 9.4535 9.4615 9.7345 9.7694 10.4110 10.4280 11.1687 11.1784 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 ( 4929 PWs) bands (ev): -12.9192 -12.9185 -12.6444 -12.6442 -11.6748 -11.6717 -10.7565 -10.7480 -9.3835 -9.3628 -9.3292 -9.3023 -4.4560 -4.4537 -3.7740 -3.7694 -1.7461 -1.6968 -1.4437 -1.4186 -1.1518 -1.1427 -0.6715 -0.6541 0.1240 0.1738 0.6851 0.7070 1.3038 1.3177 1.7436 1.7629 2.0953 2.1085 2.5032 2.5132 2.7174 2.7198 3.3597 3.3617 3.5173 3.5266 3.8971 3.9017 4.0053 4.0076 4.1941 4.1960 9.3529 9.3639 9.7088 9.7117 10.4294 10.4458 10.7873 10.8129 10.9026 10.9099 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 ( 4939 PWs) bands (ev): -12.8723 -12.8715 -12.6480 -12.6479 -11.5304 -11.5283 -10.6791 -10.6721 -9.7244 -9.7077 -9.5421 -9.5201 -4.0907 -4.0850 -3.6570 -3.6505 -1.7912 -1.7843 -1.3761 -1.3570 -1.1382 -1.1090 -0.9177 -0.8886 0.5509 0.5666 0.7620 0.7756 1.2559 1.2616 1.7764 1.7858 2.0099 2.0193 2.2293 2.2413 2.9382 2.9441 3.3175 3.3205 3.5893 3.5936 3.8521 3.8551 4.0146 4.0168 4.1442 4.1476 9.1467 9.1552 9.4570 9.4688 9.8243 9.8429 10.7888 10.8018 11.4273 11.4391 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 0.4288 ( 4924 PWs) bands (ev): -12.7688 -12.7679 -12.6823 -12.6817 -11.1026 -11.1016 -10.5093 -10.5038 -10.3470 -10.3417 -9.9932 -9.9845 -3.4345 -3.4325 -3.1455 -3.1373 -2.6125 -2.6066 -2.1566 -2.1444 -0.1708 -0.1489 -0.0037 0.0211 0.6825 0.7013 0.8222 0.8422 1.1488 1.1555 1.4398 1.4726 1.7305 1.7359 1.9592 1.9719 3.1636 3.1692 3.2941 3.2969 3.6030 3.6071 3.7073 3.7108 4.0059 4.0080 4.0486 4.0499 9.1987 9.2155 9.5823 9.5987 9.8329 9.8543 10.5476 10.5640 11.0407 11.0581 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 ( 4938 PWs) bands (ev): -12.7647 -12.7640 -12.6102 -12.6098 -12.1046 -12.1034 -10.2971 -10.2828 -9.5277 -9.5152 -9.4414 -9.4131 -4.5836 -4.5815 -3.3960 -3.3939 -2.0498 -2.0300 -1.5707 -1.5013 -0.8615 -0.8243 -0.5076 -0.4445 -0.3631 -0.3485 0.6346 0.6458 1.5288 1.5334 1.7544 1.7647 2.2859 2.3231 2.5057 2.5135 2.5964 2.6067 3.4095 3.4125 3.5155 3.5303 3.7920 3.7980 4.0365 4.0399 4.3113 4.3141 9.1416 9.1452 9.8113 9.8271 10.1942 10.1949 10.6997 10.7059 11.3326 11.3349 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 ( 4930 PWs) bands (ev): -12.7386 -12.7378 -12.6137 -12.6135 -11.9394 -11.9387 -10.2328 -10.2209 -9.9323 -9.9234 -9.5372 -9.5145 -4.0102 -4.0065 -3.6509 -3.6448 -2.6145 -2.6113 -0.9158 -0.8529 -0.7613 -0.7506 -0.5578 -0.5265 0.0672 0.0992 0.7435 0.7527 1.5284 1.5441 1.6215 1.6224 2.1024 2.1078 2.1519 2.1553 2.8125 2.8175 3.3224 3.3239 3.6624 3.6689 3.8372 3.8406 3.9514 3.9522 4.2035 4.2044 9.3465 9.3560 9.4997 9.5187 10.1347 10.1432 10.3153 10.3201 11.2069 11.2207 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 0.4288 ( 4923 PWs) bands (ev): -12.6815 -12.6808 -12.6339 -12.6336 -11.4602 -11.4593 -10.7309 -10.7270 -10.0430 -10.0392 -9.7762 -9.7670 -3.7444 -3.7442 -3.3679 -3.3610 -2.7974 -2.7855 -1.5889 -1.5799 0.0482 0.0885 0.1729 0.2048 0.5558 0.5567 0.9464 0.9532 1.0587 1.0647 1.5229 1.5495 1.6945 1.6991 1.9216 1.9227 3.0590 3.0629 3.2520 3.2531 3.6994 3.7011 3.7824 3.7874 3.8669 3.8703 3.9884 3.9904 9.0982 9.1000 9.5690 9.5864 10.0290 10.0429 10.5172 10.5295 10.7722 10.7722 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 = 0.4000-0.2469-0.0000 ( 4915 PWs) bands (ev): -12.8549 -12.8549 -12.5997 -12.5988 -12.0606 -12.0601 -9.9043 -9.9031 -9.7181 -9.7086 -9.5617 -9.5488 -4.6254 -4.6253 -3.0736 -3.0673 -2.8801 -2.8731 -1.1615 -1.1457 -1.0006 -0.9875 -0.1386 -0.1113 -0.0962 -0.0844 0.0726 0.0821 1.5313 1.5377 1.9845 1.9931 2.2503 2.2536 2.5106 2.5156 2.8549 2.8627 3.4158 3.4170 3.5130 3.5134 3.6428 3.6430 4.1743 4.1756 4.2834 4.2843 8.7508 8.7526 9.7134 9.7517 10.3107 10.3427 10.8860 10.8890 11.2105 11.2130 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 = 0.4000-0.2469 0.2144 ( 4932 PWs) bands (ev): -12.8055 -12.8052 -12.6064 -12.6055 -11.9248 -11.9247 -10.0045 -10.0020 -9.8755 -9.8748 -9.6932 -9.6882 -4.0297 -4.0274 -3.4579 -3.4505 -3.3621 -3.3582 -0.6967 -0.6882 -0.3690 -0.3384 -0.1452 -0.1360 -0.0063 0.0319 0.2404 0.2507 1.4793 1.4899 1.7973 1.8092 1.9624 1.9676 2.2757 2.2804 2.8775 2.8830 3.3128 3.3141 3.6626 3.6635 3.6890 3.6900 4.0756 4.0757 4.2334 4.2335 9.1954 9.1957 9.6704 9.6950 10.2718 10.2736 10.2977 10.3038 10.9727 11.0001 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 = 0.4000-0.2469 0.4288 ( 4947 PWs) bands (ev): -12.7093 -12.7085 -12.6377 -12.6367 -11.4967 -11.4959 -10.7953 -10.7943 -9.8074 -9.8067 -9.7384 -9.7373 -3.9590 -3.9577 -3.8915 -3.8893 -2.5827 -2.5792 -1.2476 -1.2463 0.2454 0.2456 0.3128 0.3232 0.5876 0.5892 0.6839 0.6928 1.0422 1.0503 1.3347 1.3442 1.9030 1.9049 2.0293 2.0298 3.0205 3.0240 3.2024 3.2033 3.5786 3.5812 3.6335 3.6381 4.0599 4.0609 4.1510 4.1512 9.2063 9.2067 9.3075 9.3085 10.1039 10.1118 10.2920 10.3258 11.0617 11.1083 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 ( 4916 PWs) bands (ev): -13.0195 -13.0194 -12.6241 -12.6229 -11.7053 -11.7036 -10.3723 -10.3585 -9.5175 -9.5113 -9.4093 -9.3859 -4.5345 -4.5331 -3.6826 -3.6759 -2.4015 -2.3821 -1.5726 -1.4986 -0.7830 -0.7406 -0.5805 -0.5356 0.1535 0.1834 0.6022 0.6205 1.5278 1.5510 1.6390 1.6652 2.2173 2.2363 2.6201 2.6272 2.9046 2.9194 3.4471 3.4554 3.5993 3.6017 3.7930 3.7945 3.9304 3.9342 4.1720 4.1781 8.6606 8.6643 9.6249 9.6594 10.4670 10.4911 10.8090 10.8281 11.0312 11.0470 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 ( 4932 PWs) bands (ev): -12.9529 -12.9526 -12.6353 -12.6341 -11.5956 -11.5943 -10.3095 -10.2979 -9.8729 -9.8637 -9.5177 -9.4952 -4.1226 -4.1156 -3.7578 -3.7474 -2.8795 -2.8695 -1.0273 -0.9841 -0.6766 -0.6605 -0.3191 -0.3006 0.3165 0.3500 0.6551 0.6753 1.2196 1.2404 1.7189 1.7430 2.0697 2.0824 2.3751 2.3868 2.9894 2.9999 3.4263 3.4281 3.5860 3.5918 3.7634 3.7655 3.9817 3.9823 4.1500 4.1514 8.9488 8.9602 9.5851 9.6115 9.9782 9.9968 10.6305 10.6539 11.2145 11.2400 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 0.4288 ( 4919 PWs) bands (ev): -12.8080 -12.8072 -12.6886 -12.6875 -11.2418 -11.2409 -10.6386 -10.6350 -10.0487 -10.0442 -9.7664 -9.7568 -4.0586 -4.0523 -3.6909 -3.6818 -2.5581 -2.5431 -1.3722 -1.3547 -0.0880 -0.0628 0.2151 0.2279 0.5873 0.6005 0.7779 0.7876 1.1044 1.1228 1.1983 1.2141 2.0012 2.0089 2.1733 2.1861 3.1003 3.1099 3.2495 3.2549 3.5290 3.5365 3.6111 3.6159 4.1041 4.1074 4.1859 4.1887 9.1756 9.1816 9.5863 9.6077 9.7252 9.7415 10.1293 10.1452 11.1017 11.1307 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 5.8602 ev ! total energy = -193.73306430 Ry Harris-Foulkes estimate = -193.73306430 Ry estimated scf accuracy < 6.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -52.28149486 Ry hartree contribution = 52.32216208 Ry xc contribution = -64.75688764 Ry ewald contribution = -129.01684388 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Ge2N2O.save init_run : 6.29s CPU 18.98s WALL ( 1 calls) electrons : 141.22s CPU 146.56s WALL ( 1 calls) Called by init_run: wfcinit : 3.84s CPU 5.92s WALL ( 1 calls) potinit : 0.61s CPU 1.67s WALL ( 1 calls) Called by electrons: c_bands : 123.50s CPU 125.56s WALL ( 12 calls) sum_band : 15.62s CPU 16.85s WALL ( 12 calls) v_of_rho : 0.56s CPU 1.16s WALL ( 13 calls) v_h : 0.10s CPU 0.10s WALL ( 13 calls) v_xc : 0.44s CPU 0.76s WALL ( 13 calls) newd : 1.28s CPU 1.43s WALL ( 13 calls) mix_rho : 0.54s CPU 1.51s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.39s WALL ( 975 calls) cegterg : 120.34s CPU 122.27s WALL ( 468 calls) Called by sum_band: sum_band:bec : 0.92s CPU 1.07s WALL ( 468 calls) addusdens : 0.47s CPU 0.48s WALL ( 12 calls) Called by *egterg: h_psi : 63.46s CPU 65.39s WALL ( 1765 calls) s_psi : 5.22s CPU 5.25s WALL ( 1765 calls) g_psi : 0.15s CPU 0.15s WALL ( 1258 calls) cdiaghg : 31.46s CPU 32.09s WALL ( 1726 calls) cegterg:over : 10.21s CPU 9.93s WALL ( 1258 calls) cegterg:upda : 1.92s CPU 2.36s WALL ( 1258 calls) cegterg:last : 0.96s CPU 1.14s WALL ( 472 calls) Called by h_psi: h_psi:vloc : 50.01s CPU 50.73s WALL ( 1765 calls) h_psi:vnl : 13.32s CPU 14.45s WALL ( 1765 calls) add_vuspsi : 4.11s CPU 4.63s WALL ( 1765 calls) General routines calbec : 12.53s CPU 13.26s WALL ( 2233 calls) fft : 0.95s CPU 1.77s WALL ( 387 calls) ffts : 0.06s CPU 0.07s WALL ( 100 calls) fftw : 55.82s CPU 56.40s WALL ( 350392 calls) interpolate : 0.14s CPU 0.17s WALL ( 100 calls) Parallel routines fft_scatter : 35.69s CPU 36.27s WALL ( 350879 calls) PWSCF : 2m35.59s CPU 3m37.78s WALL This run was terminated on: 17:18:15 24Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=