Program PWSCF v.5.1.1 starts on 22Nov2015 at 5:26:32 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 46 27 7 1620 707 111 Max 47 28 8 1625 723 116 Sum 2239 1299 379 77863 34417 5459 bravais-lattice index = 14 lattice parameter (alat) = 9.8262 a.u. unit-cell volume = 789.5653 (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)= 9.826229 celldm(2)= 1.000000 celldm(3)= 0.929840 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.446083 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.446083 0.894992 0.000000 ) a(3) = ( 0.000000 0.000000 0.929840 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.498421 -0.000000 ) b(2) = ( 0.000000 1.117329 -0.000000 ) b(3) = ( 0.000000 0.000000 1.075453 ) PseudoPot. # 1 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. # 2 for Si read from file: /home/autes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 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 O 6.00 15.99940 O( 1.00) Si 4.00 28.08550 Si( 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 ) ( 0.4649202 ) 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 0.2150907), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4301813), wk = 0.0160000 k( 4) = ( 0.0000000 0.2234658 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2234658 0.2150907), wk = 0.0320000 k( 6) = ( 0.0000000 0.2234658 0.4301813), wk = 0.0320000 k( 7) = ( 0.0000000 0.4469315 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4469315 0.2150907), wk = 0.0320000 k( 9) = ( 0.0000000 0.4469315 0.4301813), wk = 0.0320000 k( 10) = ( 0.2000000 0.0996842 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.0996842 0.2150907), wk = 0.0320000 k( 12) = ( 0.2000000 0.0996842 0.4301813), wk = 0.0320000 k( 13) = ( 0.2000000 0.3231500 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.3231500 0.2150907), wk = 0.0320000 k( 15) = ( 0.2000000 0.3231500 0.4301813), wk = 0.0320000 k( 16) = ( 0.2000000 0.5466158 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.5466158 0.2150907), wk = 0.0320000 k( 18) = ( 0.2000000 0.5466158 0.4301813), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3472473 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3472473 0.2150907), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3472473 0.4301813), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1237815 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1237815 0.2150907), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1237815 0.4301813), wk = 0.0320000 k( 25) = ( 0.4000000 0.1993685 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.1993685 0.2150907), wk = 0.0320000 k( 27) = ( 0.4000000 0.1993685 0.4301813), wk = 0.0320000 k( 28) = ( 0.4000000 0.4228343 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4228343 0.2150907), wk = 0.0320000 k( 30) = ( 0.4000000 0.4228343 0.4301813), wk = 0.0320000 k( 31) = ( 0.4000000 0.6463000 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.6463000 0.2150907), wk = 0.0320000 k( 33) = ( 0.4000000 0.6463000 0.4301813), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2475630 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2475630 0.2150907), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2475630 0.4301813), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0240973 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.0240973 0.2150907), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0240973 0.4301813), 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: 77863 G-vectors FFT dimensions: ( 60, 60, 54) Smooth grid: 34417 G-vectors FFT dimensions: ( 45, 45, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 184, 58) NL pseudopotentials 0.31 Mb ( 92, 220) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1625) G-vector shells 0.01 Mb ( 814) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.65 Mb ( 184, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.39 Mb ( 220, 2, 58) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 47.99776, renormalised to 48.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 43.2 secs per-process dynamical memory: 48.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 65.3 secs total energy = -192.86290411 Ry Harris-Foulkes estimate = -194.03428985 Ry estimated scf accuracy < 2.97544398 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.20E-03, avg # of iterations = 2.0 total cpu time spent up to now is 75.9 secs total energy = -193.00155244 Ry Harris-Foulkes estimate = -193.14512152 Ry estimated scf accuracy < 0.36011904 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.50E-04, avg # of iterations = 4.2 total cpu time spent up to now is 92.6 secs total energy = -193.13480269 Ry Harris-Foulkes estimate = -193.15351068 Ry estimated scf accuracy < 0.08830122 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.84E-04, avg # of iterations = 2.8 total cpu time spent up to now is 103.7 secs total energy = -193.11937170 Ry Harris-Foulkes estimate = -193.13751334 Ry estimated scf accuracy < 0.04316738 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.99E-05, avg # of iterations = 4.6 total cpu time spent up to now is 123.1 secs total energy = -193.12699717 Ry Harris-Foulkes estimate = -193.16383722 Ry estimated scf accuracy < 0.09328453 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.99E-05, avg # of iterations = 4.0 total cpu time spent up to now is 137.0 secs total energy = -193.13717788 Ry Harris-Foulkes estimate = -193.13795992 Ry estimated scf accuracy < 0.00478002 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 9.96E-06, avg # of iterations = 4.7 total cpu time spent up to now is 150.4 secs total energy = -193.13728921 Ry Harris-Foulkes estimate = -193.13783622 Ry estimated scf accuracy < 0.00202018 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.21E-06, avg # of iterations = 4.0 total cpu time spent up to now is 163.1 secs total energy = -193.13736989 Ry Harris-Foulkes estimate = -193.13752345 Ry estimated scf accuracy < 0.00030122 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.28E-07, avg # of iterations = 4.7 total cpu time spent up to now is 180.3 secs total energy = -193.13748378 Ry Harris-Foulkes estimate = -193.13749587 Ry estimated scf accuracy < 0.00003295 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.87E-08, avg # of iterations = 1.2 total cpu time spent up to now is 189.4 secs total energy = -193.13748353 Ry Harris-Foulkes estimate = -193.13748592 Ry estimated scf accuracy < 0.00000889 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.85E-08, avg # of iterations = 3.1 total cpu time spent up to now is 204.1 secs total energy = -193.13748774 Ry Harris-Foulkes estimate = -193.13748772 Ry estimated scf accuracy < 0.00000019 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.02E-10, avg # of iterations = 2.8 total cpu time spent up to now is 214.9 secs total energy = -193.13748767 Ry Harris-Foulkes estimate = -193.13748775 Ry estimated scf accuracy < 0.00000027 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.02E-10, avg # of iterations = 1.9 total cpu time spent up to now is 224.7 secs total energy = -193.13748766 Ry Harris-Foulkes estimate = -193.13748768 Ry estimated scf accuracy < 0.00000008 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.70E-10, avg # of iterations = 2.9 total cpu time spent up to now is 237.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4299 PWs) bands (ev): -13.8450 -13.8450 -13.3173 -13.3173 -10.8178 -10.8178 -9.0634 -9.0634 -8.8935 -8.8935 -8.8881 -8.8881 -3.7813 -3.7813 -3.5205 -3.5205 -2.4845 -2.4845 -0.7763 -0.7763 -0.3295 -0.3295 -0.2197 -0.2197 0.7519 0.7519 1.1430 1.1430 1.4256 1.4256 2.3969 2.3969 2.7301 2.7301 3.0369 3.0369 3.4197 3.4197 3.4454 3.4454 4.3701 4.3701 4.4318 4.4318 4.7161 4.7161 5.5585 5.5585 10.7404 10.7404 12.0376 12.0376 12.2996 12.2996 13.3937 13.3937 13.5941 13.5941 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 0.2151 ( 4304 PWs) bands (ev): -13.7856 -13.7856 -13.3580 -13.3580 -10.7075 -10.7075 -9.2005 -9.2005 -9.0089 -9.0089 -8.8635 -8.8635 -3.9472 -3.9472 -3.7931 -3.7931 -1.8726 -1.8726 -0.8366 -0.8366 -0.3180 -0.3180 -0.2358 -0.2358 0.9382 0.9382 1.2452 1.2452 1.8721 1.8721 2.2445 2.2445 2.7049 2.7049 3.1120 3.1120 3.4245 3.4245 3.4854 3.4854 3.7506 3.7506 4.2799 4.2799 4.8825 4.8825 5.5203 5.5203 11.2804 11.2804 12.0498 12.0498 12.5721 12.5721 12.7189 12.7189 13.0873 13.0873 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 0.4302 ( 4292 PWs) bands (ev): -13.6383 -13.6383 -13.4746 -13.4746 -10.3699 -10.3699 -9.8202 -9.8202 -8.8978 -8.8978 -8.8396 -8.8396 -4.2072 -4.2072 -4.1734 -4.1734 -0.7686 -0.7686 -0.5422 -0.5422 -0.4381 -0.4381 0.0068 0.0068 0.5789 0.5789 1.4518 1.4518 2.0699 2.0699 2.3584 2.3584 2.6172 2.6172 2.7413 2.7413 3.2598 3.2598 3.3738 3.3738 3.7881 3.7881 4.1081 4.1081 5.2288 5.2288 5.4667 5.4667 11.3240 11.3240 11.4302 11.4302 12.0289 12.0289 12.0537 12.0537 12.7936 12.7936 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 0.2235-0.0000 ( 4300 PWs) bands (ev): -13.7838 -13.7837 -13.3229 -13.3227 -10.8027 -10.8025 -9.6805 -9.6790 -8.8417 -8.8382 -8.5300 -8.5230 -3.7862 -3.7845 -3.0532 -3.0502 -2.2790 -2.2769 -0.7854 -0.7805 -0.4921 -0.4879 -0.0874 -0.0853 0.2020 0.2084 1.0454 1.0513 1.9374 1.9460 2.2938 2.2984 2.6740 2.6867 2.9419 2.9480 3.1071 3.1152 3.4130 3.4154 4.2713 4.2746 4.4345 4.4364 4.6670 4.6691 5.4247 5.4280 11.2180 11.2182 12.0547 12.0570 12.4501 12.4535 13.3002 13.3014 13.5465 13.5592 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 0.2235 0.2151 ( 4298 PWs) bands (ev): -13.7308 -13.7307 -13.3575 -13.3574 -10.6864 -10.6860 -9.5738 -9.5729 -9.1411 -9.1382 -8.6262 -8.6202 -3.9029 -3.9008 -3.2374 -3.2348 -1.7695 -1.7676 -0.7861 -0.7832 -0.4330 -0.4283 -0.1155 -0.1152 0.6915 0.6990 0.8333 0.8379 2.0381 2.0390 2.3053 2.3070 2.6398 2.6462 2.9502 2.9516 3.1269 3.1315 3.4883 3.4897 3.8755 3.8793 4.2986 4.2998 4.8022 4.8044 5.3717 5.3740 11.6552 11.6569 12.0300 12.0317 12.1457 12.1486 12.9834 12.9862 13.2141 13.2195 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 0.2235 0.4302 ( 4299 PWs) bands (ev): -13.6006 -13.6004 -13.4577 -13.4576 -10.3351 -10.3343 -9.7771 -9.7755 -9.2642 -9.2631 -8.9032 -8.8998 -3.9443 -3.9422 -3.6618 -3.6599 -0.7548 -0.7507 -0.7028 -0.7009 -0.3005 -0.2937 0.0496 0.0547 0.4683 0.4727 1.3851 1.3882 1.7327 1.7369 2.2383 2.2419 2.5747 2.5788 2.7541 2.7607 3.2049 3.2091 3.3587 3.3668 3.7729 3.7755 4.0935 4.0945 5.0825 5.0838 5.2924 5.2927 11.3063 11.3115 11.8588 11.8637 12.0569 12.0599 12.3400 12.3440 12.8861 12.8878 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 0.4469-0.0000 ( 4293 PWs) bands (ev): -13.6643 -13.6642 -13.3474 -13.3473 -10.7184 -10.7181 -10.2585 -10.2582 -8.6910 -8.6845 -8.5149 -8.5069 -3.3368 -3.3351 -2.7297 -2.7271 -1.6551 -1.6504 -1.1200 -1.1103 -0.8210 -0.8165 -0.1312 -0.1297 0.3232 0.3274 0.7686 0.7758 1.8970 1.8999 2.1401 2.1432 2.4983 2.4998 2.6560 2.6607 3.3030 3.3049 3.4964 3.5051 3.9827 3.9935 4.2930 4.2967 4.7153 4.7183 5.1534 5.1569 12.1410 12.1426 12.3930 12.4001 12.5941 12.6030 12.8516 12.8563 13.7268 13.7279 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 0.4469 0.2151 ( 4296 PWs) bands (ev): -13.6256 -13.6255 -13.3687 -13.3686 -10.5845 -10.5840 -10.1383 -10.1378 -8.9719 -8.9668 -8.7340 -8.7274 -3.3407 -3.3387 -2.7325 -2.7303 -1.5016 -1.4994 -0.8581 -0.8540 -0.5108 -0.5064 0.0060 0.0101 0.2690 0.2716 0.5606 0.5647 1.7832 1.7841 2.1426 2.1428 2.3709 2.3714 2.7619 2.7633 3.3902 3.3918 3.5457 3.5513 3.8165 3.8210 4.2772 4.2789 4.7236 4.7259 5.0949 5.0976 11.9114 11.9194 12.0202 12.0291 12.4389 12.4412 13.0195 13.0220 13.6820 13.6844 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 0.4469 0.4302 ( 4298 PWs) bands (ev): -13.5324 -13.5322 -13.4340 -13.4338 -10.1993 -10.1980 -9.8293 -9.8286 -9.5346 -9.5324 -9.2339 -9.2302 -3.2000 -3.1980 -2.9153 -2.9135 -1.1739 -1.1706 -0.8110 -0.8082 -0.1364 -0.1323 0.1228 0.1242 0.5321 0.5408 0.9949 1.0006 1.5347 1.5378 1.8645 1.8693 2.4190 2.4203 2.6916 2.6939 3.2627 3.2643 3.3387 3.3432 3.7988 3.8016 4.1317 4.1325 4.8057 4.8068 4.9574 4.9582 11.7471 11.7575 12.1628 12.1714 12.4810 12.4828 12.7472 12.7536 13.2228 13.2262 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 0.0997-0.0000 ( 4300 PWs) bands (ev): -13.7838 -13.7837 -13.3229 -13.3227 -10.8027 -10.8025 -9.6805 -9.6790 -8.8417 -8.8382 -8.5300 -8.5230 -3.7862 -3.7845 -3.0532 -3.0502 -2.2790 -2.2769 -0.7854 -0.7805 -0.4921 -0.4879 -0.0874 -0.0853 0.2020 0.2084 1.0454 1.0513 1.9374 1.9460 2.2938 2.2984 2.6740 2.6867 2.9419 2.9480 3.1071 3.1152 3.4130 3.4154 4.2713 4.2746 4.4345 4.4364 4.6670 4.6691 5.4247 5.4280 11.2180 11.2182 12.0547 12.0570 12.4501 12.4535 13.3002 13.3014 13.5465 13.5592 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 0.0997 0.2151 ( 4298 PWs) bands (ev): -13.7308 -13.7307 -13.3575 -13.3574 -10.6864 -10.6860 -9.5738 -9.5729 -9.1411 -9.1382 -8.6262 -8.6202 -3.9029 -3.9008 -3.2374 -3.2348 -1.7695 -1.7676 -0.7861 -0.7832 -0.4330 -0.4283 -0.1156 -0.1152 0.6915 0.6990 0.8333 0.8379 2.0381 2.0390 2.3053 2.3070 2.6398 2.6462 2.9502 2.9516 3.1269 3.1315 3.4883 3.4897 3.8755 3.8793 4.2986 4.2998 4.8022 4.8044 5.3717 5.3740 11.6552 11.6569 12.0300 12.0317 12.1457 12.1486 12.9834 12.9862 13.2142 13.2195 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 0.0997 0.4302 ( 4299 PWs) bands (ev): -13.6006 -13.6004 -13.4577 -13.4576 -10.3351 -10.3343 -9.7771 -9.7755 -9.2642 -9.2631 -8.9032 -8.8998 -3.9443 -3.9422 -3.6618 -3.6599 -0.7548 -0.7507 -0.7028 -0.7009 -0.3005 -0.2937 0.0496 0.0547 0.4683 0.4727 1.3851 1.3882 1.7327 1.7369 2.2383 2.2419 2.5747 2.5788 2.7541 2.7607 3.2049 3.2091 3.3587 3.3668 3.7729 3.7755 4.0935 4.0945 5.0825 5.0838 5.2924 5.2927 11.3063 11.3115 11.8588 11.8637 12.0569 12.0599 12.3400 12.3440 12.8861 12.8879 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 0.3232-0.0000 ( 4293 PWs) bands (ev): -13.7105 -13.7104 -13.3287 -13.3287 -10.4729 -10.4727 -10.4422 -10.4422 -8.6867 -8.6802 -8.5042 -8.4963 -3.6391 -3.6376 -2.3669 -2.3645 -1.9644 -1.9599 -0.9889 -0.9806 -0.9719 -0.9631 0.1009 0.1035 0.4507 0.4597 0.4739 0.4799 1.7458 1.7539 2.4739 2.4895 2.5669 2.5735 2.7918 2.8006 3.0175 3.0269 3.6938 3.6945 4.0326 4.0400 4.2715 4.2731 4.5659 4.5676 5.2367 5.2425 11.8185 11.8194 12.1264 12.1364 12.7978 12.8052 13.1188 13.1258 13.6427 13.6428 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 0.3232 0.2151 ( 4291 PWs) bands (ev): -13.6661 -13.6660 -13.3571 -13.3570 -10.3622 -10.3617 -10.2951 -10.2948 -8.9503 -8.9451 -8.7416 -8.7351 -3.6130 -3.6118 -2.5518 -2.5499 -1.6463 -1.6452 -0.6912 -0.6810 -0.6538 -0.6488 0.1692 0.1752 0.2928 0.2968 0.3943 0.4003 1.6673 1.6712 2.2530 2.2571 2.6987 2.7037 2.7729 2.7769 3.0987 3.1041 3.7744 3.7752 3.8995 3.9004 4.3280 4.3290 4.4767 4.4780 5.1885 5.1934 11.7754 11.7853 11.9037 11.9072 12.3813 12.3863 13.2635 13.2640 13.5840 13.5934 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 0.3232 0.4302 ( 4291 PWs) bands (ev): -13.5575 -13.5574 -13.4394 -13.4393 -10.0299 -10.0285 -9.8812 -9.8796 -9.5086 -9.5055 -9.2964 -9.2926 -3.3957 -3.3950 -2.9733 -2.9723 -1.0759 -1.0749 -0.4792 -0.4777 -0.3066 -0.3056 -0.0153 -0.0139 0.2885 0.2991 1.2284 1.2332 1.3940 1.4025 2.1955 2.2020 2.3891 2.3930 2.5697 2.5770 3.2232 3.2268 3.4591 3.4660 3.9253 3.9260 4.2069 4.2073 4.6578 4.6579 5.0001 5.0026 11.6192 11.6315 12.0153 12.0190 12.4866 12.4908 12.5956 12.6091 13.1611 13.1638 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 0.5466-0.0000 ( 4299 PWs) bands (ev): -13.6095 -13.6094 -13.3419 -13.3419 -10.9967 -10.9963 -10.0723 -10.0719 -8.7092 -8.7029 -8.5364 -8.5284 -3.2749 -3.2737 -2.2601 -2.2588 -1.4701 -1.4665 -1.3171 -1.3115 -1.0798 -1.0755 -0.3883 -0.3817 0.3241 0.3266 1.1485 1.1557 1.4546 1.4640 2.1839 2.1894 2.3517 2.3610 2.8986 2.9085 3.3283 3.3337 3.5949 3.5978 3.8099 3.8157 4.2229 4.2255 4.7994 4.8009 4.9709 4.9726 12.1445 12.1586 12.5946 12.5963 12.8725 12.8769 13.0142 13.0187 13.7757 13.7795 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 0.5466 0.2151 ( 4296 PWs) bands (ev): -13.5772 -13.5771 -13.3603 -13.3602 -10.8397 -10.8390 -9.9669 -9.9666 -9.0259 -9.0209 -8.7346 -8.7280 -3.1148 -3.1135 -2.3789 -2.3765 -1.6859 -1.6828 -0.8490 -0.8466 -0.6483 -0.6450 -0.4391 -0.4308 0.4344 0.4392 0.9449 0.9496 1.4233 1.4276 2.0312 2.0317 2.4999 2.5055 2.8632 2.8679 3.3657 3.3667 3.5956 3.5998 3.7878 3.7909 4.2250 4.2270 4.7122 4.7136 4.8944 4.8976 11.8185 11.8314 12.1470 12.1538 12.6281 12.6315 13.2393 13.2437 13.7567 13.7627 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 0.5466 0.4302 ( 4294 PWs) bands (ev): -13.4990 -13.4988 -13.4159 -13.4158 -10.3893 -10.3878 -9.7628 -9.7611 -9.6030 -9.6022 -9.1860 -9.1822 -2.7969 -2.7957 -2.5127 -2.5114 -1.6935 -1.6915 -1.3103 -1.3082 0.0165 0.0185 0.4861 0.4880 0.6240 0.6296 0.9582 0.9652 1.2660 1.2669 2.0232 2.0284 2.2677 2.2738 2.6266 2.6307 3.2557 3.2563 3.4758 3.4792 3.9474 3.9483 4.2128 4.2152 4.5342 4.5356 4.6889 4.6923 11.9690 11.9739 12.1230 12.1317 12.5485 12.5515 12.9026 12.9094 13.2828 13.2848 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 ( 4285 PWs) bands (ev): -13.6375 -13.6373 -13.3321 -13.3319 -11.1897 -11.1893 -9.5592 -9.5575 -8.8832 -8.8797 -8.5508 -8.5438 -3.3327 -3.3301 -2.7852 -2.7811 -1.9300 -1.9262 -1.0267 -1.0199 -0.7885 -0.7831 -0.2307 -0.2245 0.2528 0.2541 1.3711 1.3798 1.4622 1.4692 2.3366 2.3374 2.4636 2.4658 2.7767 2.7833 3.1980 3.1995 3.3447 3.3547 4.0117 4.0169 4.4716 4.4751 4.7633 4.7661 5.2463 5.2494 11.9706 11.9725 12.1248 12.1275 12.6515 12.6567 13.1874 13.1939 13.5866 13.5922 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 0.2151 ( 4297 PWs) bands (ev): -13.6004 -13.6001 -13.3534 -13.3531 -11.0428 -11.0423 -9.4894 -9.4879 -9.2044 -9.2014 -8.6442 -8.6381 -3.3232 -3.3198 -2.8527 -2.8491 -1.8247 -1.8206 -1.0839 -1.0799 -0.6958 -0.6891 0.2471 0.2513 0.3805 0.3838 1.2528 1.2561 1.4975 1.5037 2.3145 2.3152 2.4917 2.4927 2.8689 2.8728 3.1996 3.2038 3.4027 3.4038 3.7349 3.7377 4.3302 4.3329 4.8158 4.8182 5.1110 5.1126 11.9793 11.9855 12.2897 12.2905 12.3994 12.4044 12.8741 12.8759 13.5054 13.5086 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 0.4302 ( 4299 PWs) bands (ev): -13.5112 -13.5109 -13.4168 -13.4166 -10.6118 -10.6108 -9.9557 -9.9541 -9.2016 -9.2004 -8.8951 -8.8916 -3.3516 -3.3483 -3.1236 -3.1203 -1.4425 -1.4394 -1.2387 -1.2368 0.0405 0.0448 0.5664 0.5704 0.8596 0.8616 1.0931 1.0973 1.4481 1.4500 1.9218 1.9247 2.5320 2.5355 2.7608 2.7618 3.2365 3.2371 3.3660 3.3673 3.7101 3.7121 4.0583 4.0595 4.8991 4.9010 4.9806 4.9818 11.5075 11.5121 11.9799 11.9817 12.4084 12.4145 12.6168 12.6268 13.2815 13.2836 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 = 0.2000-0.1238-0.0000 ( 4290 PWs) bands (ev): -13.7477 -13.7474 -13.3189 -13.3186 -11.0724 -11.0721 -9.0454 -9.0449 -8.9801 -8.9784 -8.8082 -8.8049 -3.4693 -3.4668 -3.3297 -3.3268 -2.3219 -2.3184 -0.9276 -0.9235 -0.5059 -0.5005 -0.0593 -0.0589 0.5192 0.5196 1.1831 1.1842 1.3705 1.3707 2.6208 2.6227 2.7003 2.7012 2.8614 2.8676 3.0551 3.0571 3.3544 3.3547 4.3109 4.3133 4.3852 4.3859 4.8562 4.8566 5.4420 5.4420 11.3174 11.3177 11.7238 11.7265 12.7313 12.7380 13.3792 13.3799 13.4937 13.4939 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 = 0.2000-0.1238 0.2151 ( 4300 PWs) bands (ev): -13.6975 -13.6972 -13.3506 -13.3503 -10.9431 -10.9427 -9.2777 -9.2776 -8.9988 -8.9985 -8.8273 -8.8262 -3.5983 -3.5961 -3.5215 -3.5191 -1.8885 -1.8845 -0.9984 -0.9957 -0.5108 -0.5052 0.0207 0.0207 0.9454 0.9463 1.1905 1.1912 1.5519 1.5523 2.5233 2.5244 2.7447 2.7463 2.9659 2.9677 3.0885 3.0890 3.3466 3.3471 3.7996 3.8020 4.2279 4.2283 4.9868 4.9873 5.3398 5.3399 11.8046 11.8059 11.8782 11.8814 12.6697 12.6699 12.8546 12.8548 13.0991 13.1055 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 = 0.2000-0.1238 0.4302 ( 4318 PWs) bands (ev): -13.5752 -13.5749 -13.4427 -13.4424 -10.5559 -10.5554 -9.9446 -9.9440 -8.8999 -8.8995 -8.8339 -8.8334 -3.8660 -3.8642 -3.8329 -3.8310 -1.0562 -1.0527 -1.0048 -1.0041 -0.0934 -0.0887 0.2621 0.2624 0.7958 0.7961 1.4778 1.4790 1.6345 1.6347 2.0404 2.0433 2.8379 2.8399 2.8455 2.8461 3.2495 3.2516 3.3351 3.3360 3.6209 3.6216 3.9593 3.9594 5.1810 5.1813 5.2825 5.2829 11.4131 11.4134 11.4659 11.4670 12.2636 12.2711 12.4326 12.4392 12.9961 12.9984 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 0.1994-0.0000 ( 4293 PWs) bands (ev): -13.6643 -13.6642 -13.3474 -13.3473 -10.7184 -10.7181 -10.2585 -10.2582 -8.6910 -8.6845 -8.5149 -8.5069 -3.3368 -3.3351 -2.7297 -2.7271 -1.6551 -1.6504 -1.1200 -1.1103 -0.8210 -0.8165 -0.1312 -0.1297 0.3232 0.3274 0.7686 0.7758 1.8970 1.8999 2.1401 2.1432 2.4983 2.4998 2.6560 2.6607 3.3030 3.3049 3.4964 3.5051 3.9827 3.9935 4.2930 4.2967 4.7153 4.7183 5.1534 5.1569 12.1410 12.1426 12.3930 12.4001 12.5941 12.6030 12.8516 12.8563 13.7268 13.7279 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 0.1994 0.2151 ( 4296 PWs) bands (ev): -13.6256 -13.6255 -13.3687 -13.3686 -10.5845 -10.5840 -10.1383 -10.1378 -8.9719 -8.9668 -8.7340 -8.7275 -3.3407 -3.3387 -2.7325 -2.7303 -1.5016 -1.4994 -0.8581 -0.8540 -0.5108 -0.5064 0.0060 0.0101 0.2690 0.2716 0.5606 0.5647 1.7832 1.7841 2.1426 2.1428 2.3709 2.3714 2.7619 2.7633 3.3902 3.3918 3.5457 3.5513 3.8165 3.8210 4.2772 4.2789 4.7236 4.7259 5.0949 5.0976 11.9114 11.9194 12.0202 12.0291 12.4389 12.4412 13.0195 13.0220 13.6821 13.6844 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 0.1994 0.4302 ( 4298 PWs) bands (ev): -13.5324 -13.5322 -13.4340 -13.4338 -10.1993 -10.1980 -9.8293 -9.8286 -9.5346 -9.5324 -9.2339 -9.2302 -3.2000 -3.1980 -2.9153 -2.9135 -1.1739 -1.1706 -0.8110 -0.8082 -0.1364 -0.1323 0.1228 0.1241 0.5321 0.5408 0.9949 1.0006 1.5347 1.5378 1.8645 1.8693 2.4190 2.4203 2.6916 2.6939 3.2627 3.2643 3.3387 3.3432 3.7988 3.8016 4.1317 4.1325 4.8057 4.8068 4.9574 4.9582 11.7471 11.7575 12.1628 12.1714 12.4810 12.4828 12.7472 12.7536 13.2228 13.2262 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 0.4228-0.0000 ( 4299 PWs) bands (ev): -13.6095 -13.6094 -13.3419 -13.3419 -10.9967 -10.9963 -10.0723 -10.0719 -8.7092 -8.7029 -8.5364 -8.5284 -3.2749 -3.2737 -2.2601 -2.2588 -1.4701 -1.4665 -1.3171 -1.3115 -1.0798 -1.0755 -0.3883 -0.3817 0.3241 0.3266 1.1485 1.1557 1.4546 1.4640 2.1839 2.1894 2.3517 2.3610 2.8986 2.9085 3.3283 3.3337 3.5949 3.5978 3.8099 3.8157 4.2229 4.2255 4.7994 4.8009 4.9709 4.9726 12.1445 12.1586 12.5946 12.5963 12.8725 12.8769 13.0142 13.0187 13.7755 13.7797 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 0.4228 0.2151 ( 4296 PWs) bands (ev): -13.5772 -13.5771 -13.3603 -13.3602 -10.8397 -10.8390 -9.9669 -9.9666 -9.0259 -9.0209 -8.7346 -8.7280 -3.1148 -3.1135 -2.3789 -2.3765 -1.6859 -1.6828 -0.8490 -0.8466 -0.6483 -0.6450 -0.4391 -0.4308 0.4344 0.4392 0.9449 0.9496 1.4233 1.4276 2.0312 2.0317 2.4999 2.5055 2.8632 2.8679 3.3657 3.3667 3.5956 3.5998 3.7878 3.7909 4.2250 4.2270 4.7122 4.7136 4.8944 4.8976 11.8185 11.8314 12.1470 12.1538 12.6281 12.6315 13.2393 13.2437 13.7567 13.7627 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 0.4228 0.4302 ( 4294 PWs) bands (ev): -13.4990 -13.4988 -13.4159 -13.4158 -10.3893 -10.3878 -9.7628 -9.7611 -9.6030 -9.6022 -9.1860 -9.1822 -2.7969 -2.7957 -2.5127 -2.5114 -1.6935 -1.6915 -1.3103 -1.3082 0.0165 0.0185 0.4861 0.4880 0.6240 0.6296 0.9582 0.9652 1.2660 1.2669 2.0232 2.0284 2.2677 2.2738 2.6266 2.6307 3.2557 3.2563 3.4758 3.4792 3.9474 3.9483 4.2128 4.2152 4.5342 4.5356 4.6889 4.6923 11.9690 11.9739 12.1230 12.1317 12.5485 12.5515 12.9026 12.9094 13.2828 13.2848 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 0.6463-0.0000 ( 4268 PWs) bands (ev): -13.5364 -13.5364 -13.3286 -13.3285 -11.4274 -11.4271 -9.4858 -9.4840 -8.9189 -8.9156 -8.5669 -8.5598 -3.2069 -3.2069 -2.1944 -2.1904 -1.5878 -1.5875 -1.3964 -1.3915 -1.0144 -1.0100 -0.5669 -0.5573 0.5340 0.5370 0.9980 1.0088 1.7835 1.7884 2.0020 2.0021 2.3690 2.3730 2.8139 2.8237 3.2882 3.2935 3.5438 3.5470 3.6462 3.6500 4.5373 4.5418 4.6943 4.6981 5.1583 5.1623 12.1287 12.1345 12.7084 12.7119 12.9050 12.9057 13.1347 13.1468 13.3256 13.3256 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 0.6463 0.2151 ( 4304 PWs) bands (ev): -13.5121 -13.5121 -13.3436 -13.3436 -11.2587 -11.2582 -9.4055 -9.4043 -9.2857 -9.2830 -8.6581 -8.6521 -2.8401 -2.8393 -2.4921 -2.4884 -1.7674 -1.7643 -1.6446 -1.6442 -0.7070 -0.7032 0.0425 0.0514 0.6390 0.6430 1.0973 1.1032 1.6001 1.6034 2.0334 2.0346 2.4545 2.4555 2.9897 2.9991 3.2692 3.2699 3.2896 3.2939 3.6498 3.6506 4.4851 4.4890 4.6148 4.6176 4.9589 4.9617 12.0058 12.0140 12.4127 12.4162 12.7994 12.8099 12.8778 12.8800 13.6517 13.6556 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 0.6463 0.4302 ( 4305 PWs) bands (ev): -13.4526 -13.4526 -13.3881 -13.3880 -10.7730 -10.7722 -10.0481 -10.0465 -9.1855 -9.1849 -8.8980 -8.8947 -2.6535 -2.6510 -2.3577 -2.3559 -2.2456 -2.2446 -1.8511 -1.8507 0.2696 0.2712 0.7916 0.7971 0.9736 0.9798 1.0669 1.0674 1.1728 1.1736 2.0780 2.0851 2.2950 2.2982 2.5688 2.5711 3.2211 3.2235 3.4192 3.4194 3.8494 3.8541 4.2345 4.2374 4.5714 4.5729 4.7013 4.7014 11.6605 11.6653 12.1930 12.1974 12.3386 12.3465 12.8314 12.8411 13.3638 13.3652 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 = 0.4000-0.2476-0.0000 ( 4258 PWs) bands (ev): -13.5560 -13.5558 -13.3213 -13.3211 -11.4851 -11.4849 -9.0327 -9.0324 -8.9997 -8.9988 -8.7993 -8.7975 -3.2699 -3.2685 -2.3134 -2.3085 -2.1710 -2.1670 -1.2974 -1.2913 -0.8583 -0.8527 0.1138 0.1144 0.4520 0.4522 0.7014 0.7025 1.8523 1.8529 2.1249 2.1253 2.5365 2.5382 2.5640 2.5643 3.2078 3.2082 3.3720 3.3740 3.9723 3.9746 4.3954 4.3955 4.9688 4.9689 5.2998 5.2998 11.9788 11.9806 12.3630 12.3634 12.8484 12.8520 12.9255 12.9259 13.7583 13.7587 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 = 0.4000-0.2476 0.2151 ( 4305 PWs) bands (ev): -13.5281 -13.5279 -13.3383 -13.3381 -11.3216 -11.3213 -9.3646 -9.3644 -8.9954 -8.9952 -8.8093 -8.8087 -3.0414 -3.0399 -2.5958 -2.5925 -2.2644 -2.2619 -1.3909 -1.3873 -0.6384 -0.6344 0.5415 0.5416 0.5496 0.5502 0.9919 0.9928 1.6827 1.6834 2.2918 2.2924 2.5434 2.5452 2.6714 2.6721 3.2256 3.2258 3.2665 3.2684 3.6737 3.6759 4.3226 4.3227 4.9550 4.9551 5.0635 5.0635 12.1337 12.1372 12.4174 12.4175 12.7857 12.7907 12.8980 12.8988 13.2043 13.2099 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 = 0.4000-0.2476 0.4302 ( 4314 PWs) bands (ev): -13.4607 -13.4605 -13.3882 -13.3881 -10.8465 -10.8461 -10.1283 -10.1279 -8.9113 -8.9111 -8.8393 -8.8390 -3.1241 -3.1226 -3.0222 -3.0204 -1.8416 -1.8410 -1.5444 -1.5433 0.2582 0.2604 0.8051 0.8062 1.0382 1.0387 1.1447 1.1463 1.3189 1.3200 1.9497 1.9515 2.5847 2.5853 2.6390 2.6402 3.1688 3.1700 3.3085 3.3087 3.7280 3.7284 4.0557 4.0564 4.9024 4.9029 4.9143 4.9144 11.6491 11.6506 11.6660 11.6676 12.5419 12.5481 12.6108 12.6165 13.4908 13.4932 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 = 0.4000-0.0241-0.0000 ( 4285 PWs) bands (ev): -13.6375 -13.6373 -13.3321 -13.3319 -11.1897 -11.1893 -9.5592 -9.5575 -8.8832 -8.8797 -8.5508 -8.5438 -3.3327 -3.3301 -2.7852 -2.7811 -1.9300 -1.9262 -1.0267 -1.0199 -0.7885 -0.7831 -0.2307 -0.2245 0.2528 0.2541 1.3711 1.3798 1.4622 1.4692 2.3366 2.3374 2.4636 2.4658 2.7767 2.7833 3.1980 3.1995 3.3447 3.3547 4.0117 4.0169 4.4716 4.4751 4.7633 4.7661 5.2463 5.2494 11.9706 11.9725 12.1248 12.1275 12.6515 12.6567 13.1874 13.1939 13.5866 13.5922 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 = 0.4000-0.0241 0.2151 ( 4297 PWs) bands (ev): -13.6004 -13.6001 -13.3534 -13.3531 -11.0428 -11.0423 -9.4894 -9.4879 -9.2044 -9.2014 -8.6442 -8.6381 -3.3232 -3.3198 -2.8527 -2.8491 -1.8247 -1.8206 -1.0839 -1.0799 -0.6958 -0.6891 0.2471 0.2513 0.3805 0.3838 1.2528 1.2561 1.4975 1.5037 2.3145 2.3152 2.4917 2.4927 2.8689 2.8728 3.1996 3.2038 3.4027 3.4038 3.7349 3.7377 4.3302 4.3329 4.8158 4.8182 5.1110 5.1126 11.9793 11.9855 12.2897 12.2905 12.3994 12.4044 12.8741 12.8759 13.5054 13.5087 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 = 0.4000-0.0241 0.4302 ( 4299 PWs) bands (ev): -13.5112 -13.5109 -13.4168 -13.4166 -10.6118 -10.6108 -9.9557 -9.9541 -9.2016 -9.2004 -8.8951 -8.8916 -3.3516 -3.3483 -3.1236 -3.1203 -1.4425 -1.4394 -1.2387 -1.2368 0.0405 0.0448 0.5664 0.5704 0.8596 0.8616 1.0931 1.0973 1.4481 1.4500 1.9218 1.9247 2.5320 2.5355 2.7608 2.7618 3.2365 3.2371 3.3660 3.3673 3.7101 3.7121 4.0583 4.0595 4.8990 4.9010 4.9806 4.9818 11.5075 11.5121 11.9799 11.9817 12.4084 12.4145 12.6168 12.6268 13.2815 13.2834 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 6.8871 ev ! total energy = -193.13748768 Ry Harris-Foulkes estimate = -193.13748768 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -61.51158626 Ry hartree contribution = 58.39328724 Ry xc contribution = -64.25007289 Ry ewald contribution = -125.76911578 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file Si2N2O.save init_run : 8.96s CPU 20.34s WALL ( 1 calls) electrons : 191.34s CPU 194.45s WALL ( 1 calls) Called by init_run: wfcinit : 4.22s CPU 6.33s WALL ( 1 calls) potinit : 0.25s CPU 1.56s WALL ( 1 calls) Called by electrons: c_bands : 164.28s CPU 165.39s WALL ( 14 calls) sum_band : 21.94s CPU 22.40s WALL ( 14 calls) v_of_rho : 0.27s CPU 1.15s WALL ( 15 calls) v_h : 0.02s CPU 0.02s WALL ( 15 calls) v_xc : 0.25s CPU 0.76s WALL ( 15 calls) newd : 4.55s CPU 4.76s WALL ( 15 calls) mix_rho : 0.44s CPU 1.28s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.49s WALL ( 1131 calls) cegterg : 157.35s CPU 158.29s WALL ( 546 calls) Called by sum_band: sum_band:bec : 3.02s CPU 3.19s WALL ( 546 calls) addusdens : 1.34s CPU 1.35s WALL ( 14 calls) Called by *egterg: h_psi : 78.86s CPU 81.77s WALL ( 2404 calls) s_psi : 12.65s CPU 12.67s WALL ( 2404 calls) g_psi : 0.10s CPU 0.20s WALL ( 1819 calls) cdiaghg : 42.87s CPU 42.52s WALL ( 2365 calls) cegterg:over : 11.54s CPU 11.10s WALL ( 1819 calls) cegterg:upda : 1.88s CPU 2.49s WALL ( 1819 calls) cegterg:last : 0.92s CPU 1.10s WALL ( 546 calls) Called by h_psi: h_psi:vloc : 53.54s CPU 55.54s WALL ( 2404 calls) h_psi:vnl : 25.21s CPU 26.01s WALL ( 2404 calls) add_vuspsi : 9.40s CPU 10.12s WALL ( 2404 calls) General routines calbec : 21.44s CPU 21.41s WALL ( 2950 calls) fft : 0.70s CPU 1.70s WALL ( 449 calls) ffts : 0.05s CPU 0.06s WALL ( 116 calls) fftw : 59.69s CPU 61.17s WALL ( 403572 calls) interpolate : 0.16s CPU 0.19s WALL ( 116 calls) Parallel routines fft_scatter : 39.76s CPU 38.31s WALL ( 404137 calls) PWSCF : 3m29.16s CPU 4m 4.18s WALL This run was terminated on: 5:30:35 22Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=