Program PWSCF v.5.1.1 starts on 24Nov2015 at 17:12:49 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 26 7 1608 705 111 Max 47 27 8 1612 725 116 Sum 2219 1295 379 77303 34161 5451 bravais-lattice index = 14 lattice parameter (alat) = 9.8190 a.u. unit-cell volume = 785.1013 (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)= 9.819018 celldm(2)= 1.000000 celldm(3)= 0.928406 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.449518 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.449518 0.893271 0.000000 ) a(3) = ( 0.000000 0.000000 0.928406 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.503227 -0.000000 ) b(2) = ( 0.000000 1.119481 -0.000000 ) b(3) = ( 0.000000 0.000000 1.077115 ) 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 ) ( 0.4642031 ) 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 0.2154229), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4308459), wk = 0.0160000 k( 4) = ( 0.0000000 0.2238961 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2238961 0.2154229), wk = 0.0320000 k( 6) = ( 0.0000000 0.2238961 0.4308459), wk = 0.0320000 k( 7) = ( 0.0000000 0.4477923 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4477923 0.2154229), wk = 0.0320000 k( 9) = ( 0.0000000 0.4477923 0.4308459), wk = 0.0320000 k( 10) = ( 0.2000000 0.1006453 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.1006453 0.2154229), wk = 0.0320000 k( 12) = ( 0.2000000 0.1006453 0.4308459), wk = 0.0320000 k( 13) = ( 0.2000000 0.3245415 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.3245415 0.2154229), wk = 0.0320000 k( 15) = ( 0.2000000 0.3245415 0.4308459), wk = 0.0320000 k( 16) = ( 0.2000000 0.5484376 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.5484376 0.2154229), wk = 0.0320000 k( 18) = ( 0.2000000 0.5484376 0.4308459), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3471470 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3471470 0.2154229), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3471470 0.4308459), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1232508 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1232508 0.2154229), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1232508 0.4308459), wk = 0.0320000 k( 25) = ( 0.4000000 0.2012906 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.2012906 0.2154229), wk = 0.0320000 k( 27) = ( 0.4000000 0.2012906 0.4308459), wk = 0.0320000 k( 28) = ( 0.4000000 0.4251868 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4251868 0.2154229), wk = 0.0320000 k( 30) = ( 0.4000000 0.4251868 0.4308459), wk = 0.0320000 k( 31) = ( 0.4000000 0.6490829 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.6490829 0.2154229), wk = 0.0320000 k( 33) = ( 0.4000000 0.6490829 0.4308459), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2465016 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2465016 0.2154229), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2465016 0.4308459), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0226055 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.0226055 0.2154229), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0226055 0.4308459), 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: 77303 G-vectors FFT dimensions: ( 60, 60, 54) Smooth grid: 34161 G-vectors FFT dimensions: ( 45, 45, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 196, 58) NL pseudopotentials 0.33 Mb ( 98, 220) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1610) G-vector shells 0.01 Mb ( 803) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.69 Mb ( 196, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.39 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 45.3 secs per-process dynamical memory: 49.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 67.6 secs total energy = -192.95781252 Ry Harris-Foulkes estimate = -194.08255363 Ry estimated scf accuracy < 2.86496392 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.97E-03, avg # of iterations = 2.0 total cpu time spent up to now is 79.0 secs total energy = -193.07850868 Ry Harris-Foulkes estimate = -193.22335963 Ry estimated scf accuracy < 0.36103671 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.52E-04, avg # of iterations = 4.7 total cpu time spent up to now is 97.7 secs total energy = -193.22323965 Ry Harris-Foulkes estimate = -193.24573848 Ry estimated scf accuracy < 0.10756568 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.24E-04, avg # of iterations = 1.6 total cpu time spent up to now is 107.1 secs total energy = -193.19831680 Ry Harris-Foulkes estimate = -193.22573918 Ry estimated scf accuracy < 0.05545844 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 4.4 total cpu time spent up to now is 126.1 secs total energy = -193.21449174 Ry Harris-Foulkes estimate = -193.26416178 Ry estimated scf accuracy < 0.14092915 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 3.7 total cpu time spent up to now is 140.2 secs total energy = -193.22344537 Ry Harris-Foulkes estimate = -193.22753184 Ry estimated scf accuracy < 0.01349848 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.81E-05, avg # of iterations = 2.0 total cpu time spent up to now is 150.4 secs total energy = -193.22397745 Ry Harris-Foulkes estimate = -193.22485097 Ry estimated scf accuracy < 0.00344402 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.18E-06, avg # of iterations = 4.3 total cpu time spent up to now is 166.9 secs total energy = -193.22502037 Ry Harris-Foulkes estimate = -193.22504685 Ry estimated scf accuracy < 0.00005094 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-07, avg # of iterations = 3.7 total cpu time spent up to now is 183.5 secs total energy = -193.22505214 Ry Harris-Foulkes estimate = -193.22505774 Ry estimated scf accuracy < 0.00002906 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.05E-08, avg # of iterations = 1.0 total cpu time spent up to now is 192.6 secs total energy = -193.22504940 Ry Harris-Foulkes estimate = -193.22505325 Ry estimated scf accuracy < 0.00001049 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.19E-08, avg # of iterations = 2.7 total cpu time spent up to now is 205.4 secs total energy = -193.22505355 Ry Harris-Foulkes estimate = -193.22505353 Ry estimated scf accuracy < 0.00000046 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.54E-10, avg # of iterations = 2.4 total cpu time spent up to now is 216.0 secs total energy = -193.22505350 Ry Harris-Foulkes estimate = -193.22505359 Ry estimated scf accuracy < 0.00000053 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.54E-10, avg # of iterations = 1.0 total cpu time spent up to now is 225.0 secs total energy = -193.22505341 Ry Harris-Foulkes estimate = -193.22505352 Ry estimated scf accuracy < 0.00000031 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.39E-10, avg # of iterations = 2.6 total cpu time spent up to now is 236.3 secs total energy = -193.22505345 Ry Harris-Foulkes estimate = -193.22505345 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.83E-11, avg # of iterations = 2.9 total cpu time spent up to now is 248.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4271 PWs) bands (ev): -13.4657 -13.4657 -12.8118 -12.8118 -10.7490 -10.7490 -9.1535 -9.1535 -8.9651 -8.9651 -8.8808 -8.8808 -3.2389 -3.2389 -3.0507 -3.0507 -2.9621 -2.9621 -0.6646 -0.6646 0.0008 0.0008 0.0094 0.0094 0.5437 0.5437 1.0141 1.0141 1.6738 1.6738 2.3004 2.3004 2.9356 2.9356 3.5881 3.5881 3.7186 3.7186 3.8361 3.8361 4.0050 4.0050 4.5065 4.5065 4.6510 4.6510 5.4664 5.4664 10.8792 10.8792 12.0679 12.0679 12.2060 12.2060 12.9570 12.9570 13.7568 13.7569 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 0.2154 ( 4274 PWs) bands (ev): -13.3911 -13.3911 -12.8602 -12.8602 -10.6514 -10.6514 -9.1985 -9.1985 -9.0999 -9.0999 -8.9436 -8.9436 -3.4748 -3.4748 -3.3921 -3.3921 -2.3500 -2.3500 -0.6511 -0.6511 0.0915 0.0915 0.1384 0.1384 0.8415 0.8415 1.4128 1.4128 1.4614 1.4614 2.0372 2.0372 2.9407 2.9407 3.3778 3.3778 3.6533 3.6533 3.7590 3.7590 3.9720 3.9720 4.4237 4.4237 4.8284 4.8284 5.4661 5.4661 11.3720 11.3720 12.1989 12.1989 12.5598 12.5598 13.0016 13.0016 13.0364 13.0364 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 0.4308 ( 4262 PWs) bands (ev): -13.2060 -13.2060 -13.0020 -13.0020 -10.3440 -10.3440 -9.8188 -9.8188 -8.9894 -8.9894 -8.9270 -8.9270 -3.8271 -3.8271 -3.8210 -3.8210 -0.9181 -0.9181 -0.4464 -0.4464 -0.1050 -0.1050 0.2358 0.2358 0.9609 0.9609 1.0566 1.0566 1.6617 1.6617 1.9643 1.9643 2.8409 2.8409 2.8693 2.8693 3.7833 3.7833 3.9052 3.9052 3.9708 3.9708 4.2522 4.2522 5.1948 5.1948 5.4353 5.4353 11.7020 11.7020 11.7718 11.7718 12.1924 12.1924 12.2251 12.2251 12.8469 12.8469 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 0.2239-0.0000 ( 4264 PWs) bands (ev): -13.3888 -13.3887 -12.8196 -12.8194 -10.7533 -10.7528 -9.7466 -9.7435 -8.8337 -8.8301 -8.6024 -8.5942 -3.3653 -3.3638 -2.9143 -2.9126 -2.3409 -2.3380 -0.8488 -0.8396 -0.1328 -0.1294 -0.0517 -0.0499 0.5763 0.5795 1.4354 1.4460 1.5838 1.5925 2.1254 2.1340 2.9005 2.9079 3.3329 3.3385 3.5002 3.5043 3.7168 3.7298 3.8047 3.8200 4.4788 4.4799 4.7267 4.7288 5.3776 5.3811 11.3971 11.3981 12.0240 12.0290 12.5274 12.5318 13.0613 13.0661 13.5891 13.5900 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 0.2239 0.2154 ( 4267 PWs) bands (ev): -13.3219 -13.3218 -12.8602 -12.8600 -10.6479 -10.6476 -9.6409 -9.6384 -9.1442 -9.1414 -8.6999 -8.6932 -3.5263 -3.5241 -2.8140 -2.8119 -2.1954 -2.1945 -0.6411 -0.6374 -0.0725 -0.0682 0.2193 0.2215 0.5980 0.6020 1.2671 1.2696 1.7557 1.7624 1.9722 1.9744 2.8783 2.8821 3.1332 3.1379 3.4766 3.4812 3.7092 3.7162 3.8446 3.8530 4.3946 4.3960 4.8496 4.8517 5.3676 5.3700 11.7967 11.7971 12.1251 12.1300 12.4889 12.4908 12.8072 12.8110 12.9996 13.0040 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 0.2239 0.4308 ( 4278 PWs) bands (ev): -13.1578 -13.1576 -12.9807 -12.9805 -10.3218 -10.3215 -9.7836 -9.7823 -9.3342 -9.3333 -8.9769 -8.9736 -3.6086 -3.6068 -3.2953 -3.2937 -0.9856 -0.9819 -0.4262 -0.4240 -0.0381 -0.0353 0.2658 0.2661 0.7433 0.7450 1.1793 1.1873 1.4124 1.4167 1.9515 1.9525 2.7472 2.7509 2.8698 2.8757 3.6042 3.6083 3.7028 3.7088 3.9615 3.9679 4.2161 4.2184 5.1216 5.1232 5.3203 5.3207 11.6934 11.6956 12.0840 12.0864 12.2611 12.2655 12.5293 12.5335 12.8318 12.8320 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 0.4478-0.0000 ( 4271 PWs) bands (ev): -13.2325 -13.2325 -12.8553 -12.8551 -10.7306 -10.7299 -10.2780 -10.2766 -8.6963 -8.6896 -8.5490 -8.5404 -3.1232 -3.1220 -2.6668 -2.6650 -1.5880 -1.5869 -1.3022 -1.2930 -0.4060 -0.4019 0.1990 0.2006 0.8494 0.8539 1.2438 1.2540 1.6849 1.6853 1.9399 1.9406 2.7504 2.7510 2.8775 2.8846 3.2850 3.2915 3.4924 3.4984 3.7407 3.7488 4.3634 4.3643 4.8275 4.8301 5.2084 5.2118 12.3441 12.3493 12.4945 12.4984 12.6631 12.6721 13.0881 13.0923 13.6644 13.6670 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 0.4478 0.2154 ( 4274 PWs) bands (ev): -13.1841 -13.1840 -12.8778 -12.8776 -10.6002 -10.5997 -10.1642 -10.1631 -8.9863 -8.9811 -8.7735 -8.7666 -3.0933 -3.0914 -2.4924 -2.4902 -1.5807 -1.5800 -0.8873 -0.8830 -0.2281 -0.2230 0.1781 0.1816 0.7298 0.7313 0.9316 0.9345 1.6886 1.6901 1.9943 1.9961 2.4976 2.4984 2.9501 2.9547 3.3999 3.4032 3.6225 3.6228 3.6877 3.6890 4.3670 4.3676 4.8583 4.8602 5.1770 5.1795 12.1310 12.1345 12.2567 12.2588 12.5566 12.5580 13.0117 13.0164 13.5055 13.5065 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 0.4478 0.4308 ( 4275 PWs) bands (ev): -13.0686 -13.0685 -12.9510 -12.9508 -10.2220 -10.2216 -9.8657 -9.8652 -9.5606 -9.5586 -9.2773 -9.2741 -2.8993 -2.8974 -2.5453 -2.5436 -1.2095 -1.2060 -0.6844 -0.6804 0.0650 0.0691 0.3462 0.3487 0.7599 0.7683 1.0233 1.0314 1.3692 1.3770 1.6861 1.6909 2.4687 2.4699 2.7596 2.7626 3.4531 3.4546 3.4908 3.4925 3.9524 3.9558 4.2507 4.2516 4.9564 4.9576 5.0841 5.0849 12.0789 12.0847 12.2751 12.2797 12.6718 12.6748 12.9583 12.9646 13.1466 13.1496 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 0.1006-0.0000 ( 4264 PWs) bands (ev): -13.3888 -13.3887 -12.8196 -12.8194 -10.7533 -10.7528 -9.7466 -9.7435 -8.8337 -8.8301 -8.6024 -8.5942 -3.3653 -3.3638 -2.9143 -2.9126 -2.3409 -2.3380 -0.8488 -0.8396 -0.1328 -0.1294 -0.0517 -0.0499 0.5763 0.5795 1.4354 1.4460 1.5838 1.5925 2.1254 2.1340 2.9005 2.9079 3.3329 3.3385 3.5002 3.5043 3.7168 3.7298 3.8047 3.8200 4.4788 4.4799 4.7267 4.7288 5.3776 5.3811 11.3971 11.3981 12.0240 12.0290 12.5274 12.5318 13.0613 13.0661 13.5891 13.5900 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 0.1006 0.2154 ( 4267 PWs) bands (ev): -13.3219 -13.3218 -12.8602 -12.8600 -10.6479 -10.6476 -9.6409 -9.6384 -9.1442 -9.1414 -8.6999 -8.6932 -3.5263 -3.5241 -2.8140 -2.8119 -2.1954 -2.1945 -0.6411 -0.6374 -0.0725 -0.0682 0.2193 0.2215 0.5980 0.6020 1.2671 1.2696 1.7557 1.7624 1.9722 1.9744 2.8783 2.8821 3.1332 3.1379 3.4766 3.4812 3.7092 3.7162 3.8446 3.8530 4.3946 4.3960 4.8496 4.8517 5.3676 5.3700 11.7967 11.7971 12.1251 12.1300 12.4889 12.4908 12.8072 12.8110 12.9996 13.0040 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 0.1006 0.4308 ( 4278 PWs) bands (ev): -13.1578 -13.1576 -12.9807 -12.9805 -10.3218 -10.3215 -9.7836 -9.7823 -9.3342 -9.3333 -8.9769 -8.9736 -3.6086 -3.6068 -3.2953 -3.2937 -0.9856 -0.9819 -0.4262 -0.4240 -0.0381 -0.0353 0.2658 0.2661 0.7433 0.7450 1.1793 1.1873 1.4124 1.4167 1.9515 1.9525 2.7472 2.7509 2.8698 2.8757 3.6042 3.6083 3.7028 3.7088 3.9615 3.9679 4.2161 4.2184 5.1216 5.1232 5.3203 5.3207 11.6934 11.6956 12.0840 12.0864 12.2611 12.2655 12.5293 12.5335 12.8318 12.8320 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 0.3245-0.0000 ( 4261 PWs) bands (ev): -13.2926 -13.2925 -12.8263 -12.8263 -10.4994 -10.4979 -10.4457 -10.4447 -8.7014 -8.6946 -8.5321 -8.5234 -3.3625 -3.3604 -2.4541 -2.4495 -1.7876 -1.7836 -1.1925 -1.1833 -0.5932 -0.5853 0.4021 0.4029 0.9623 0.9735 1.0038 1.0097 1.5526 1.5645 2.1483 2.1618 2.7682 2.7809 2.9124 2.9175 3.2751 3.2841 3.6948 3.7025 3.8463 3.8464 4.3575 4.3607 4.6030 4.6045 5.2942 5.3010 12.0482 12.0516 12.2900 12.2968 12.7761 12.7831 13.2185 13.2201 13.5671 13.5684 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 0.3245 0.2154 ( 4272 PWs) bands (ev): -13.2369 -13.2368 -12.8590 -12.8590 -10.3508 -10.3498 -10.3448 -10.3441 -8.9718 -8.9666 -8.7753 -8.7685 -3.3400 -3.3387 -2.0466 -2.0457 -2.0381 -2.0352 -0.7304 -0.7241 -0.3835 -0.3743 0.4923 0.4943 0.5191 0.5224 0.8418 0.8444 1.5664 1.5682 2.2616 2.2675 2.5109 2.5138 2.9258 2.9331 3.4478 3.4544 3.6776 3.6788 3.9007 3.9009 4.4792 4.4816 4.5116 4.5126 5.2657 5.2713 12.0458 12.0461 12.1639 12.1699 12.3624 12.3666 13.2050 13.2062 13.3276 13.3305 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 0.3245 0.4308 ( 4275 PWs) bands (ev): -13.1014 -13.1012 -12.9567 -12.9566 -10.0351 -10.0347 -9.9320 -9.9314 -9.5310 -9.5285 -9.3401 -9.3367 -3.0890 -3.0887 -2.5781 -2.5775 -1.1963 -1.1925 -0.3552 -0.3524 -0.0656 -0.0653 0.3482 0.3571 0.3605 0.3617 1.1385 1.1461 1.2620 1.2704 2.0358 2.0398 2.3836 2.3885 2.6848 2.6908 3.5886 3.5913 3.6846 3.6892 4.0369 4.0372 4.2761 4.2764 4.7823 4.7829 5.1045 5.1071 12.0162 12.0239 12.0385 12.0390 12.5790 12.5790 12.9403 12.9487 13.0435 13.0475 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 0.5484-0.0000 ( 4271 PWs) bands (ev): -13.1597 -13.1596 -12.8477 -12.8477 -11.0373 -11.0367 -10.0851 -10.0831 -8.6950 -8.6883 -8.5795 -8.5708 -3.2693 -3.2676 -2.0747 -2.0716 -1.4080 -1.4000 -1.2850 -1.2817 -0.8123 -0.8082 0.0602 0.0663 0.8437 0.8456 1.1833 1.1952 1.6265 1.6364 2.3747 2.3869 2.4192 2.4218 2.8065 2.8119 3.1641 3.1668 3.6244 3.6329 3.8318 3.8364 4.2790 4.2804 4.8059 4.8079 5.0555 5.0612 12.3889 12.4000 12.5772 12.5818 12.9257 12.9278 13.1385 13.1444 13.8992 13.9044 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 0.5484 0.2154 ( 4270 PWs) bands (ev): -13.1200 -13.1199 -12.8668 -12.8668 -10.8794 -10.8791 -9.9868 -9.9853 -9.0267 -9.0215 -8.7810 -8.7742 -3.0027 -3.0018 -2.1859 -2.1827 -1.3851 -1.3820 -0.8923 -0.8888 -0.4350 -0.4285 -0.3519 -0.3495 0.9166 0.9211 1.2669 1.2704 1.3765 1.3804 2.2168 2.2182 2.3769 2.3786 2.8170 2.8186 3.3890 3.3905 3.6079 3.6120 3.8814 3.8827 4.3161 4.3173 4.7397 4.7421 5.0096 5.0151 12.0756 12.0834 12.2913 12.2939 12.6184 12.6211 13.3037 13.3053 13.7554 13.7578 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 0.5484 0.4308 ( 4267 PWs) bands (ev): -13.0254 -13.0252 -12.9282 -12.9281 -10.4246 -10.4239 -9.7902 -9.7885 -9.6339 -9.6327 -9.2320 -9.2288 -2.5127 -2.5116 -2.1664 -2.1646 -1.5376 -1.5361 -1.1486 -1.1475 0.0513 0.0535 0.4775 0.4860 0.8284 0.8347 1.1349 1.1371 1.2750 1.2829 1.8579 1.8661 2.2729 2.2765 2.6579 2.6607 3.5344 3.5351 3.5880 3.5899 4.0731 4.0743 4.3055 4.3071 4.6540 4.6552 4.8348 4.8386 12.1488 12.1514 12.3866 12.3946 12.6885 12.6907 13.0325 13.0356 13.2844 13.2895 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 = 0.2000-0.3471 0.0000 ( 4258 PWs) bands (ev): -13.2020 -13.2020 -12.8364 -12.8360 -11.1880 -11.1876 -9.6094 -9.6058 -8.8556 -8.8522 -8.6204 -8.6122 -3.3641 -3.3628 -2.4305 -2.4269 -1.7091 -1.7045 -1.0155 -1.0055 -0.3914 -0.3874 -0.2743 -0.2711 0.6852 0.6859 1.0211 1.0326 2.0350 2.0440 2.4235 2.4318 2.5357 2.5364 2.8272 2.8358 3.2416 3.2498 3.6840 3.6971 3.7667 3.7797 4.4980 4.5002 4.8539 4.8571 5.1691 5.1715 11.9357 11.9424 12.2666 12.2699 12.6710 12.6788 13.2035 13.2054 13.6469 13.6500 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 = 0.2000-0.3471 0.2154 ( 4264 PWs) bands (ev): -13.1547 -13.1546 -12.8591 -12.8587 -11.0462 -11.0460 -9.5388 -9.5359 -9.1993 -9.1962 -8.7161 -8.7093 -3.1088 -3.1064 -2.5797 -2.5766 -1.8729 -1.8698 -0.8182 -0.8140 -0.3766 -0.3730 0.1281 0.1340 0.7338 0.7364 1.2864 1.2923 1.7596 1.7619 2.2407 2.2435 2.4889 2.4909 2.8677 2.8733 3.2693 3.2744 3.6781 3.6856 3.7817 3.7916 4.4059 4.4083 4.8963 4.8984 5.1112 5.1120 12.0282 12.0343 12.4335 12.4367 12.5897 12.5939 12.8620 12.8641 13.3088 13.3112 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 = 0.2000-0.3471 0.4308 ( 4272 PWs) bands (ev): -13.0434 -13.0432 -12.9306 -12.9303 -10.6236 -10.6231 -9.9657 -9.9643 -9.2654 -9.2643 -8.9664 -8.9632 -3.0665 -3.0635 -2.7980 -2.7950 -1.3788 -1.3754 -0.9032 -0.9006 0.0050 0.0088 0.7472 0.7516 0.9990 1.0023 1.1525 1.1536 1.4709 1.4727 1.5967 1.6053 2.6086 2.6104 2.8498 2.8527 3.4456 3.4470 3.5445 3.5463 3.9403 3.9449 4.1985 4.1998 4.9630 4.9649 5.0311 5.0330 11.8079 11.8098 12.1885 12.1900 12.6039 12.6095 12.8780 12.8844 13.1606 13.1630 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 = 0.2000-0.1233-0.0000 ( 4252 PWs) bands (ev): -13.3467 -13.3466 -12.8163 -12.8159 -11.0303 -11.0301 -9.1238 -9.1230 -8.9962 -8.9934 -8.8432 -8.8387 -3.3777 -3.3767 -2.7837 -2.7806 -2.4220 -2.4183 -0.7622 -0.7582 -0.1792 -0.1787 0.2433 0.2461 0.2793 0.2793 0.8373 0.8383 1.9264 1.9265 2.4868 2.4882 2.8401 2.8412 3.0875 3.0883 3.5034 3.5048 3.7787 3.7788 3.8940 3.8943 4.4855 4.4859 4.8617 4.8627 5.3496 5.3499 11.4811 11.4819 11.6584 11.6652 12.7114 12.7137 12.9609 12.9618 13.6097 13.6122 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 = 0.2000-0.1233 0.2154 ( 4274 PWs) bands (ev): -13.2825 -13.2824 -12.8531 -12.8526 -10.9109 -10.9108 -9.2704 -9.2702 -9.0797 -9.0790 -8.9035 -8.9017 -3.2912 -3.2896 -3.0648 -3.0624 -2.2584 -2.2560 -0.7546 -0.7522 -0.0492 -0.0474 0.3563 0.3566 0.6027 0.6027 1.2765 1.2779 1.6792 1.6794 2.2125 2.2137 2.8998 2.9018 2.9819 2.9827 3.4865 3.4899 3.7051 3.7069 3.8611 3.8615 4.3230 4.3231 5.0040 5.0043 5.3075 5.3077 11.9121 11.9122 11.9235 11.9303 12.8013 12.8017 12.9542 12.9570 13.0677 13.0703 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 = 0.2000-0.1233 0.4308 ( 4286 PWs) bands (ev): -13.1272 -13.1269 -12.9629 -12.9626 -10.5449 -10.5448 -9.9460 -9.9456 -8.9848 -8.9842 -8.9181 -8.9173 -3.5417 -3.5401 -3.4794 -3.4778 -1.1197 -1.1171 -0.6706 -0.6705 -0.0501 -0.0467 0.5036 0.5044 1.1804 1.1813 1.1888 1.1905 1.4246 1.4250 1.7246 1.7246 2.8959 2.8979 2.9375 2.9409 3.6301 3.6321 3.7784 3.7797 3.8036 3.8039 4.0662 4.0669 5.1981 5.1982 5.2851 5.2856 11.7501 11.7505 11.7551 11.7557 12.4949 12.5026 12.7060 12.7122 12.9745 12.9756 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 0.2013-0.0000 ( 4271 PWs) bands (ev): -13.2325 -13.2325 -12.8553 -12.8551 -10.7306 -10.7299 -10.2780 -10.2766 -8.6963 -8.6896 -8.5490 -8.5404 -3.1232 -3.1220 -2.6668 -2.6650 -1.5880 -1.5869 -1.3022 -1.2930 -0.4060 -0.4019 0.1990 0.2006 0.8494 0.8539 1.2438 1.2540 1.6849 1.6853 1.9399 1.9406 2.7504 2.7510 2.8775 2.8846 3.2850 3.2915 3.4924 3.4984 3.7407 3.7488 4.3634 4.3643 4.8275 4.8301 5.2084 5.2118 12.3441 12.3493 12.4945 12.4984 12.6631 12.6721 13.0881 13.0923 13.6644 13.6670 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 0.2013 0.2154 ( 4274 PWs) bands (ev): -13.1841 -13.1840 -12.8778 -12.8776 -10.6002 -10.5997 -10.1642 -10.1631 -8.9863 -8.9811 -8.7735 -8.7666 -3.0933 -3.0914 -2.4924 -2.4902 -1.5807 -1.5800 -0.8873 -0.8830 -0.2281 -0.2230 0.1781 0.1816 0.7298 0.7313 0.9316 0.9345 1.6886 1.6901 1.9943 1.9961 2.4976 2.4984 2.9501 2.9547 3.3999 3.4032 3.6225 3.6228 3.6877 3.6890 4.3670 4.3676 4.8583 4.8602 5.1770 5.1795 12.1310 12.1345 12.2567 12.2588 12.5566 12.5580 13.0117 13.0164 13.5056 13.5065 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 0.2013 0.4308 ( 4275 PWs) bands (ev): -13.0686 -13.0685 -12.9510 -12.9508 -10.2220 -10.2216 -9.8657 -9.8652 -9.5606 -9.5586 -9.2773 -9.2741 -2.8993 -2.8974 -2.5453 -2.5436 -1.2095 -1.2060 -0.6844 -0.6804 0.0650 0.0691 0.3462 0.3487 0.7599 0.7683 1.0233 1.0314 1.3692 1.3770 1.6861 1.6909 2.4687 2.4699 2.7596 2.7626 3.4531 3.4546 3.4908 3.4925 3.9524 3.9558 4.2507 4.2516 4.9564 4.9576 5.0841 5.0849 12.0789 12.0847 12.2751 12.2797 12.6718 12.6748 12.9583 12.9646 13.1466 13.1496 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 0.4252-0.0000 ( 4271 PWs) bands (ev): -13.1597 -13.1596 -12.8477 -12.8477 -11.0373 -11.0367 -10.0851 -10.0831 -8.6950 -8.6883 -8.5795 -8.5708 -3.2693 -3.2676 -2.0747 -2.0716 -1.4080 -1.4000 -1.2850 -1.2817 -0.8123 -0.8082 0.0602 0.0663 0.8437 0.8456 1.1833 1.1952 1.6265 1.6364 2.3747 2.3869 2.4192 2.4218 2.8065 2.8119 3.1641 3.1668 3.6244 3.6329 3.8318 3.8364 4.2790 4.2804 4.8059 4.8079 5.0555 5.0612 12.3889 12.4000 12.5772 12.5818 12.9257 12.9278 13.1385 13.1444 13.8992 13.9044 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 0.4252 0.2154 ( 4270 PWs) bands (ev): -13.1200 -13.1199 -12.8668 -12.8668 -10.8794 -10.8791 -9.9868 -9.9853 -9.0267 -9.0215 -8.7810 -8.7742 -3.0027 -3.0018 -2.1859 -2.1827 -1.3851 -1.3820 -0.8923 -0.8888 -0.4350 -0.4285 -0.3519 -0.3495 0.9166 0.9211 1.2669 1.2704 1.3765 1.3804 2.2168 2.2182 2.3769 2.3786 2.8170 2.8186 3.3890 3.3905 3.6079 3.6120 3.8814 3.8827 4.3161 4.3173 4.7397 4.7421 5.0096 5.0151 12.0756 12.0834 12.2913 12.2939 12.6184 12.6211 13.3037 13.3053 13.7554 13.7577 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 0.4252 0.4308 ( 4267 PWs) bands (ev): -13.0254 -13.0252 -12.9282 -12.9281 -10.4246 -10.4239 -9.7902 -9.7885 -9.6339 -9.6327 -9.2320 -9.2288 -2.5127 -2.5116 -2.1664 -2.1646 -1.5376 -1.5361 -1.1486 -1.1475 0.0513 0.0535 0.4775 0.4860 0.8284 0.8347 1.1349 1.1371 1.2750 1.2829 1.8579 1.8661 2.2729 2.2765 2.6579 2.6607 3.5344 3.5351 3.5880 3.5899 4.0731 4.0743 4.3055 4.3071 4.6540 4.6552 4.8348 4.8386 12.1488 12.1514 12.3866 12.3946 12.6885 12.6907 13.0325 13.0356 13.2844 13.2896 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 0.6491-0.0000 ( 4252 PWs) bands (ev): -13.0619 -13.0618 -12.8317 -12.8317 -11.4716 -11.4714 -9.5328 -9.5291 -8.8739 -8.8704 -8.6376 -8.6292 -3.4227 -3.4216 -1.7870 -1.7828 -1.0585 -1.0478 -0.9525 -0.9520 -0.9348 -0.9313 -0.7362 -0.7330 0.5691 0.5812 1.0294 1.0324 2.1154 2.1170 2.3762 2.3878 2.6283 2.6389 2.8224 2.8369 2.9386 2.9495 3.6198 3.6318 3.7060 3.7149 4.6779 4.6804 4.6896 4.6941 5.0530 5.0567 12.3167 12.3223 12.3812 12.3818 12.8907 12.8924 13.4202 13.4284 13.5504 13.5527 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 0.6491 0.2154 ( 4275 PWs) bands (ev): -13.0338 -13.0336 -12.8471 -12.8471 -11.2998 -11.2998 -9.4576 -9.4546 -9.2645 -9.2617 -8.7300 -8.7232 -2.9279 -2.9278 -2.2736 -2.2696 -1.4727 -1.4723 -1.0142 -1.0139 -0.5687 -0.5655 -0.2087 -0.1998 0.8807 0.8868 1.1260 1.1295 2.0742 2.0753 2.1453 2.1471 2.5895 2.5899 2.5967 2.5989 3.1366 3.1426 3.5705 3.5750 3.8376 3.8411 4.6232 4.6253 4.6538 4.6579 4.9304 4.9330 12.2248 12.2320 12.2881 12.2892 12.8449 12.8458 12.9419 12.9492 13.9012 13.9032 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 0.6491 0.4308 ( 4281 PWs) bands (ev): -12.9658 -12.9657 -12.8942 -12.8942 -10.8043 -10.8039 -10.0596 -10.0582 -9.2479 -9.2474 -8.9686 -8.9654 -2.4811 -2.4797 -2.1611 -2.1606 -2.0005 -1.9995 -1.3373 -1.3372 0.1099 0.1100 0.6934 0.6992 1.0101 1.0107 1.1259 1.1303 1.5395 1.5440 1.9941 2.0036 2.3208 2.3225 2.6359 2.6367 3.4304 3.4332 3.5176 3.5197 4.0766 4.0804 4.4322 4.4352 4.5861 4.5874 4.7073 4.7075 11.8866 11.8881 12.3773 12.3797 12.5419 12.5483 13.0482 13.0557 13.1856 13.1871 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 = 0.4000-0.2465-0.0000 ( 4232 PWs) bands (ev): -13.0926 -13.0925 -12.8234 -12.8231 -11.5095 -11.5094 -9.0984 -9.0980 -8.9665 -8.9635 -8.8614 -8.8573 -3.4827 -3.4820 -1.8555 -1.8512 -1.7979 -1.7925 -0.8489 -0.8415 -0.4977 -0.4921 -0.2793 -0.2777 0.2525 0.2543 0.8646 0.8647 2.2007 2.2009 2.4530 2.4556 2.7017 2.7054 2.8007 2.8035 3.0609 3.0646 3.5909 3.5915 3.7395 3.7400 4.5399 4.5402 4.9829 4.9839 5.1883 5.1885 11.9451 11.9510 12.5425 12.5443 12.5828 12.5842 13.1559 13.1560 13.4959 13.4961 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 = 0.4000-0.2465 0.2154 ( 4274 PWs) bands (ev): -13.0583 -13.0582 -12.8412 -12.8409 -11.3465 -11.3465 -9.3407 -9.3407 -9.0650 -9.0646 -8.8870 -8.8860 -3.0079 -3.0072 -2.2375 -2.2347 -2.2151 -2.2125 -0.8796 -0.8765 -0.3513 -0.3490 0.2925 0.2927 0.6703 0.6711 0.9863 0.9879 2.2448 2.2463 2.2949 2.2951 2.4763 2.4775 2.6710 2.6740 3.0739 3.0756 3.5763 3.5770 3.7959 3.7962 4.4759 4.4763 4.9735 4.9741 5.0491 5.0493 12.1043 12.1112 12.6146 12.6198 12.6458 12.6463 13.1283 13.1304 13.3422 13.3437 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 = 0.4000-0.2465 0.4308 ( 4280 PWs) bands (ev): -12.9778 -12.9777 -12.8952 -12.8950 -10.8686 -10.8684 -10.1354 -10.1351 -8.9886 -8.9883 -8.9203 -8.9199 -2.8793 -2.8782 -2.7680 -2.7667 -1.6788 -1.6777 -1.0698 -1.0694 0.1162 0.1185 0.9261 0.9286 0.9445 0.9456 1.1559 1.1585 1.5858 1.5863 1.8289 1.8296 2.6442 2.6455 2.7114 2.7141 3.3121 3.3128 3.5044 3.5050 3.9435 3.9442 4.2359 4.2368 4.9167 4.9173 4.9328 4.9334 11.8554 11.8562 11.9301 11.9317 12.7801 12.7863 12.8639 12.8680 13.3713 13.3728 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 = 0.4000-0.0226-0.0000 ( 4258 PWs) bands (ev): -13.2020 -13.2020 -12.8364 -12.8360 -11.1880 -11.1876 -9.6094 -9.6058 -8.8556 -8.8522 -8.6204 -8.6122 -3.3641 -3.3628 -2.4305 -2.4269 -1.7091 -1.7045 -1.0155 -1.0055 -0.3914 -0.3874 -0.2743 -0.2711 0.6852 0.6859 1.0211 1.0326 2.0350 2.0440 2.4235 2.4318 2.5357 2.5364 2.8272 2.8358 3.2416 3.2498 3.6840 3.6971 3.7667 3.7797 4.4980 4.5002 4.8539 4.8571 5.1691 5.1715 11.9357 11.9424 12.2666 12.2699 12.6710 12.6788 13.2035 13.2054 13.6470 13.6500 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 = 0.4000-0.0226 0.2154 ( 4264 PWs) bands (ev): -13.1547 -13.1546 -12.8591 -12.8587 -11.0462 -11.0460 -9.5388 -9.5359 -9.1993 -9.1962 -8.7161 -8.7093 -3.1088 -3.1064 -2.5797 -2.5766 -1.8729 -1.8698 -0.8182 -0.8140 -0.3766 -0.3730 0.1281 0.1340 0.7338 0.7364 1.2864 1.2923 1.7596 1.7619 2.2407 2.2435 2.4889 2.4909 2.8677 2.8733 3.2693 3.2744 3.6781 3.6856 3.7817 3.7916 4.4059 4.4083 4.8963 4.8984 5.1112 5.1120 12.0282 12.0343 12.4335 12.4367 12.5897 12.5939 12.8620 12.8641 13.3088 13.3112 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 = 0.4000-0.0226 0.4308 ( 4272 PWs) bands (ev): -13.0434 -13.0432 -12.9306 -12.9303 -10.6236 -10.6231 -9.9657 -9.9643 -9.2654 -9.2643 -8.9664 -8.9632 -3.0665 -3.0635 -2.7980 -2.7950 -1.3788 -1.3754 -0.9032 -0.9006 0.0050 0.0088 0.7472 0.7516 0.9990 1.0023 1.1525 1.1536 1.4709 1.4727 1.5967 1.6053 2.6086 2.6104 2.8498 2.8527 3.4456 3.4470 3.5445 3.5463 3.9403 3.9449 4.1985 4.1998 4.9630 4.9649 5.0311 5.0330 11.8079 11.8098 12.1885 12.1900 12.6039 12.6095 12.8780 12.8844 13.1606 13.1630 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 7.0755 ev ! total energy = -193.22505345 Ry Harris-Foulkes estimate = -193.22505345 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -59.07599385 Ry hartree contribution = 57.33001383 Ry xc contribution = -64.15854482 Ry ewald contribution = -127.32052861 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file Si2N2O.save init_run : 10.13s CPU 22.90s WALL ( 1 calls) electrons : 198.45s CPU 203.18s WALL ( 1 calls) Called by init_run: wfcinit : 4.13s CPU 5.26s WALL ( 1 calls) potinit : 0.31s CPU 1.88s WALL ( 1 calls) Called by electrons: c_bands : 168.47s CPU 169.83s WALL ( 15 calls) sum_band : 24.35s CPU 25.47s WALL ( 15 calls) v_of_rho : 0.25s CPU 1.00s WALL ( 16 calls) v_h : 0.01s CPU 0.05s WALL ( 16 calls) v_xc : 0.23s CPU 0.73s WALL ( 16 calls) newd : 5.09s CPU 5.24s WALL ( 16 calls) mix_rho : 0.34s CPU 1.44s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.41s CPU 0.60s WALL ( 1209 calls) cegterg : 161.14s CPU 162.32s WALL ( 585 calls) Called by sum_band: sum_band:bec : 3.25s CPU 3.40s WALL ( 585 calls) addusdens : 1.49s CPU 1.62s WALL ( 15 calls) Called by *egterg: h_psi : 82.62s CPU 84.79s WALL ( 2300 calls) s_psi : 13.59s CPU 13.68s WALL ( 2300 calls) g_psi : 0.13s CPU 0.19s WALL ( 1676 calls) cdiaghg : 41.40s CPU 41.11s WALL ( 2261 calls) cegterg:over : 11.83s CPU 11.40s WALL ( 1676 calls) cegterg:upda : 2.18s CPU 2.74s WALL ( 1676 calls) cegterg:last : 1.05s CPU 1.25s WALL ( 587 calls) Called by h_psi: h_psi:vloc : 55.63s CPU 56.85s WALL ( 2300 calls) h_psi:vnl : 26.87s CPU 27.72s WALL ( 2300 calls) add_vuspsi : 10.19s CPU 10.90s WALL ( 2300 calls) General routines calbec : 22.77s CPU 22.84s WALL ( 2885 calls) fft : 0.92s CPU 2.69s WALL ( 480 calls) ffts : 0.07s CPU 0.06s WALL ( 124 calls) fftw : 62.57s CPU 63.40s WALL ( 431364 calls) interpolate : 0.30s CPU 0.33s WALL ( 124 calls) Parallel routines fft_scatter : 40.44s CPU 39.97s WALL ( 431968 calls) PWSCF : 3m36.95s CPU 4m14.75s WALL This run was terminated on: 17:17: 3 24Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=