Program PWSCF v.5.1.1 starts on 29Nov2015 at 15:34:14 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 1632 717 111 Max 47 28 8 1639 731 116 Sum 2245 1307 379 78537 34791 5479 bravais-lattice index = 14 lattice parameter (alat) = 9.8582 a.u. unit-cell volume = 797.2499 (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)= 9.858188 celldm(2)= 1.000000 celldm(3)= 0.929778 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.446063 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.446063 0.895002 0.000000 ) a(3) = ( 0.000000 0.000000 0.929778 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.498393 -0.000000 ) b(2) = ( 0.000000 1.117316 -0.000000 ) b(3) = ( 0.000000 0.000000 1.075526 ) 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 ) ( -0.4648890 ) 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 0.2151051), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4302102), wk = 0.0160000 k( 4) = ( 0.0000000 0.2234633 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2234633 0.2151051), wk = 0.0320000 k( 6) = ( 0.0000000 0.2234633 0.4302102), wk = 0.0320000 k( 7) = ( 0.0000000 0.4469265 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4469265 0.2151051), wk = 0.0320000 k( 9) = ( 0.0000000 0.4469265 0.4302102), wk = 0.0320000 k( 10) = ( 0.2000000 0.0996787 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.0996787 0.2151051), wk = 0.0320000 k( 12) = ( 0.2000000 0.0996787 0.4302102), wk = 0.0320000 k( 13) = ( 0.2000000 0.3231419 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.3231419 0.2151051), wk = 0.0320000 k( 15) = ( 0.2000000 0.3231419 0.4302102), wk = 0.0320000 k( 16) = ( 0.2000000 0.5466052 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.5466052 0.2151051), wk = 0.0320000 k( 18) = ( 0.2000000 0.5466052 0.4302102), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3472479 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3472479 0.2151051), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3472479 0.4302102), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1237846 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1237846 0.2151051), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1237846 0.4302102), wk = 0.0320000 k( 25) = ( 0.4000000 0.1993573 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.1993573 0.2151051), wk = 0.0320000 k( 27) = ( 0.4000000 0.1993573 0.4302102), wk = 0.0320000 k( 28) = ( 0.4000000 0.4228206 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4228206 0.2151051), wk = 0.0320000 k( 30) = ( 0.4000000 0.4228206 0.4302102), wk = 0.0320000 k( 31) = ( 0.4000000 0.6462839 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.6462839 0.2151051), wk = 0.0320000 k( 33) = ( 0.4000000 0.6462839 0.4302102), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2475692 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2475692 0.2151051), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2475692 0.4302102), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0241060 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.0241060 0.2151051), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0241060 0.4302102), 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: 78537 G-vectors FFT dimensions: ( 60, 60, 54) Smooth grid: 34791 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 186, 58) NL pseudopotentials 0.31 Mb ( 93, 220) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1634) G-vector shells 0.01 Mb ( 813) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.66 Mb ( 186, 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 41.7 secs per-process dynamical memory: 48.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 62.8 secs total energy = -192.97182862 Ry Harris-Foulkes estimate = -194.09528223 Ry estimated scf accuracy < 2.85883696 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.96E-03, avg # of iterations = 2.0 total cpu time spent up to now is 73.6 secs total energy = -193.11005327 Ry Harris-Foulkes estimate = -193.24363431 Ry estimated scf accuracy < 0.34259018 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.14E-04, avg # of iterations = 4.7 total cpu time spent up to now is 91.4 secs total energy = -193.23645257 Ry Harris-Foulkes estimate = -193.25406464 Ry estimated scf accuracy < 0.08477421 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.77E-04, avg # of iterations = 2.7 total cpu time spent up to now is 102.0 secs total energy = -193.22226222 Ry Harris-Foulkes estimate = -193.23900665 Ry estimated scf accuracy < 0.04178612 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.71E-05, avg # of iterations = 4.4 total cpu time spent up to now is 121.0 secs total energy = -193.22749175 Ry Harris-Foulkes estimate = -193.26623320 Ry estimated scf accuracy < 0.09409342 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.71E-05, avg # of iterations = 3.7 total cpu time spent up to now is 135.7 secs total energy = -193.23967324 Ry Harris-Foulkes estimate = -193.23996124 Ry estimated scf accuracy < 0.00294936 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-06, avg # of iterations = 3.0 total cpu time spent up to now is 147.1 secs total energy = -193.23944214 Ry Harris-Foulkes estimate = -193.24004602 Ry estimated scf accuracy < 0.00171574 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.57E-06, avg # of iterations = 3.7 total cpu time spent up to now is 159.9 secs total energy = -193.23958867 Ry Harris-Foulkes estimate = -193.23965141 Ry estimated scf accuracy < 0.00013917 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.90E-07, avg # of iterations = 3.9 total cpu time spent up to now is 175.5 secs total energy = -193.23964832 Ry Harris-Foulkes estimate = -193.23964983 Ry estimated scf accuracy < 0.00000713 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.48E-08, avg # of iterations = 1.7 total cpu time spent up to now is 185.4 secs total energy = -193.23964845 Ry Harris-Foulkes estimate = -193.23964895 Ry estimated scf accuracy < 0.00000336 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.99E-09, avg # of iterations = 2.9 total cpu time spent up to now is 196.8 secs total energy = -193.23964848 Ry Harris-Foulkes estimate = -193.23964883 Ry estimated scf accuracy < 0.00000087 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.81E-09, avg # of iterations = 3.3 total cpu time spent up to now is 210.0 secs total energy = -193.23964868 Ry Harris-Foulkes estimate = -193.23964869 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.27E-11, avg # of iterations = 3.5 total cpu time spent up to now is 227.4 secs total energy = -193.23964870 Ry Harris-Foulkes estimate = -193.23964871 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.27E-11, avg # of iterations = 3.0 total cpu time spent up to now is 242.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4325 PWs) bands (ev): -13.9548 -13.9548 -13.4616 -13.4616 -10.7877 -10.7877 -9.0503 -9.0503 -8.8520 -8.8520 -8.7995 -8.7995 -3.6544 -3.6544 -3.3447 -3.3447 -2.8298 -2.8298 -0.6641 -0.6641 -0.1388 -0.1388 -0.0417 -0.0417 0.2442 0.2442 1.0950 1.0950 1.3988 1.3988 2.0900 2.0900 2.4277 2.4277 3.2406 3.2406 3.4545 3.4545 3.7600 3.7600 3.7764 3.7764 4.4235 4.4235 4.6672 4.6672 5.5079 5.5079 10.6445 10.6445 12.0811 12.0811 12.0836 12.0836 12.8787 12.8787 13.5515 13.5515 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 ( 4342 PWs) bands (ev): -13.8997 -13.8997 -13.5002 -13.5002 -10.6730 -10.6730 -9.1195 -9.1195 -8.9958 -8.9958 -8.8313 -8.8313 -3.8156 -3.8156 -3.6364 -3.6364 -2.2268 -2.2268 -0.7645 -0.7645 -0.2395 -0.2395 -0.0569 -0.0569 0.8393 0.8393 1.1581 1.1581 1.5398 1.5398 1.9280 1.9280 2.4786 2.4786 3.2066 3.2066 3.3298 3.3298 3.5342 3.5342 3.7099 3.7099 4.3392 4.3392 4.8165 4.8165 5.4635 5.4635 11.1225 11.1225 12.0464 12.0464 12.5556 12.5557 12.8434 12.8434 12.8476 12.8476 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 ( 4340 PWs) bands (ev): -13.7628 -13.7628 -13.6099 -13.6099 -10.3242 -10.3242 -9.7587 -9.7587 -8.8826 -8.8826 -8.8169 -8.8169 -4.0699 -4.0699 -4.0317 -4.0317 -0.8236 -0.8236 -0.7242 -0.7242 -0.4954 -0.4954 0.0993 0.0993 0.7676 0.7676 1.1069 1.1069 1.6846 1.6846 1.9890 1.9890 2.4587 2.4587 2.5377 2.5377 3.4462 3.4462 3.5920 3.5920 3.8499 3.8499 4.1687 4.1687 5.1398 5.1398 5.3808 5.3808 11.5622 11.5622 11.6854 11.6854 11.9389 11.9389 11.9774 11.9774 12.6695 12.6695 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 ( 4326 PWs) bands (ev): -13.8997 -13.8997 -13.4685 -13.4683 -10.7680 -10.7677 -9.6460 -9.6433 -8.7483 -8.7449 -8.4914 -8.4839 -3.7023 -3.7009 -3.0518 -3.0498 -2.4938 -2.4930 -0.7731 -0.7651 -0.2391 -0.2348 -0.0993 -0.0981 0.1932 0.1964 1.3366 1.3441 1.4865 1.4967 1.9737 1.9824 2.4306 2.4373 2.9875 2.9936 3.2503 3.2546 3.5148 3.5266 3.6900 3.7035 4.4485 4.4501 4.6301 4.6324 5.3785 5.3819 11.1570 11.1577 11.9590 11.9634 12.4518 12.4556 12.9809 12.9856 13.3747 13.3790 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 ( 4344 PWs) bands (ev): -13.8506 -13.8505 -13.5015 -13.5013 -10.6476 -10.6475 -9.5393 -9.5372 -9.0606 -9.0579 -8.5902 -8.5839 -3.8102 -3.8083 -3.1429 -3.1405 -2.0918 -2.0908 -0.7448 -0.7414 -0.2538 -0.2503 0.0210 0.0233 0.4720 0.4782 1.0744 1.0782 1.7259 1.7294 1.9114 1.9125 2.4804 2.4856 2.9263 2.9290 3.0926 3.0975 3.5251 3.5297 3.6381 3.6446 4.3498 4.3513 4.7554 4.7575 5.3339 5.3363 11.5425 11.5429 12.0104 12.0151 12.3243 12.3260 12.7658 12.7685 12.9290 12.9317 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 ( 4346 PWs) bands (ev): -13.7296 -13.7295 -13.5961 -13.5959 -10.2861 -10.2857 -9.7137 -9.7124 -9.2317 -9.2309 -8.8705 -8.8674 -3.8406 -3.8387 -3.5522 -3.5504 -0.9313 -0.9268 -0.6799 -0.6780 -0.3403 -0.3370 0.1155 0.1174 0.6502 0.6523 1.1017 1.1082 1.4036 1.4079 1.8943 1.8962 2.4649 2.4701 2.6014 2.6091 3.2363 3.2422 3.4118 3.4195 3.8368 3.8402 4.1520 4.1536 5.0161 5.0176 5.2322 5.2326 11.5600 11.5626 11.9157 11.9197 12.1300 12.1345 12.3143 12.3181 12.6818 12.6827 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 ( 4331 PWs) bands (ev): -13.7932 -13.7931 -13.4933 -13.4932 -10.6717 -10.6712 -10.2147 -10.2135 -8.6021 -8.5958 -8.4445 -8.4365 -3.4220 -3.4208 -2.8721 -2.8703 -1.7854 -1.7827 -1.2253 -1.2163 -0.4902 -0.4861 0.0130 0.0139 0.6194 0.6245 1.1379 1.1474 1.6035 1.6063 1.7445 1.7469 2.4215 2.4261 2.5767 2.5773 3.0474 3.0565 3.2762 3.2827 3.6298 3.6387 4.2514 4.2523 4.7257 4.7284 5.1370 5.1405 12.1406 12.1453 12.3197 12.3261 12.5685 12.5794 12.8837 12.8890 13.5960 13.5981 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 ( 4340 PWs) bands (ev): -13.7572 -13.7571 -13.5142 -13.5140 -10.5356 -10.5353 -10.0927 -10.0918 -8.8930 -8.8881 -8.6707 -8.6643 -3.3765 -3.3746 -2.7895 -2.7875 -1.6412 -1.6405 -0.9274 -0.9232 -0.2615 -0.2565 0.0948 0.0992 0.4272 0.4285 0.8220 0.8248 1.5361 1.5372 1.8246 1.8259 2.2334 2.2355 2.6613 2.6634 3.1180 3.1209 3.4051 3.4086 3.5867 3.5899 4.2881 4.2895 4.7164 4.7184 5.0887 5.0913 12.0271 12.0309 12.0886 12.0916 12.3665 12.3680 12.8983 12.9026 13.4578 13.4585 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 ( 4341 PWs) bands (ev): -13.6700 -13.6698 -13.5769 -13.5768 -10.1438 -10.1432 -9.7750 -9.7745 -9.4760 -9.4740 -9.1806 -9.1774 -3.1840 -3.1819 -2.8942 -2.8924 -1.1589 -1.1553 -0.7263 -0.7225 -0.1217 -0.1176 0.2217 0.2247 0.5581 0.5677 0.8458 0.8524 1.2595 1.2651 1.5582 1.5634 2.3066 2.3089 2.5993 2.6034 3.1191 3.1196 3.2023 3.2080 3.8270 3.8293 4.1810 4.1817 4.7752 4.7762 4.9422 4.9431 11.9704 11.9779 12.1604 12.1666 12.5344 12.5396 12.8038 12.8104 13.0489 13.0540 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 ( 4326 PWs) bands (ev): -13.8997 -13.8997 -13.4685 -13.4683 -10.7680 -10.7677 -9.6460 -9.6433 -8.7483 -8.7449 -8.4914 -8.4839 -3.7023 -3.7009 -3.0518 -3.0498 -2.4938 -2.4930 -0.7731 -0.7651 -0.2391 -0.2348 -0.0993 -0.0981 0.1932 0.1964 1.3366 1.3441 1.4865 1.4967 1.9737 1.9824 2.4306 2.4373 2.9875 2.9936 3.2503 3.2546 3.5148 3.5266 3.6900 3.7035 4.4485 4.4501 4.6301 4.6324 5.3785 5.3819 11.1570 11.1577 11.9590 11.9634 12.4518 12.4556 12.9809 12.9856 13.3748 13.3790 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 ( 4344 PWs) bands (ev): -13.8506 -13.8505 -13.5015 -13.5013 -10.6476 -10.6475 -9.5393 -9.5372 -9.0606 -9.0579 -8.5902 -8.5839 -3.8102 -3.8083 -3.1429 -3.1405 -2.0918 -2.0908 -0.7448 -0.7414 -0.2538 -0.2503 0.0210 0.0233 0.4720 0.4782 1.0744 1.0782 1.7259 1.7294 1.9114 1.9125 2.4804 2.4856 2.9263 2.9290 3.0926 3.0975 3.5251 3.5297 3.6381 3.6446 4.3498 4.3513 4.7554 4.7575 5.3339 5.3363 11.5425 11.5429 12.0104 12.0151 12.3243 12.3260 12.7658 12.7686 12.9290 12.9317 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 ( 4346 PWs) bands (ev): -13.7296 -13.7295 -13.5961 -13.5959 -10.2861 -10.2857 -9.7137 -9.7124 -9.2317 -9.2309 -8.8705 -8.8674 -3.8406 -3.8387 -3.5522 -3.5504 -0.9313 -0.9268 -0.6799 -0.6780 -0.3403 -0.3370 0.1155 0.1174 0.6502 0.6523 1.1017 1.1082 1.4036 1.4079 1.8943 1.8962 2.4649 2.4701 2.6014 2.6091 3.2363 3.2422 3.4118 3.4195 3.8368 3.8402 4.1520 4.1536 5.0161 5.0176 5.2322 5.2326 11.5600 11.5626 11.9157 11.9196 12.1299 12.1345 12.3143 12.3181 12.6818 12.6827 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 0.3231-0.0000 ( 4325 PWs) bands (ev): -13.8346 -13.8345 -13.4760 -13.4760 -10.4364 -10.4356 -10.3930 -10.3919 -8.6069 -8.6006 -8.4286 -8.4205 -3.7029 -3.7013 -2.3337 -2.3293 -2.3015 -2.2986 -1.0837 -1.0748 -0.6715 -0.6633 0.2069 0.2089 0.8097 0.8142 0.8159 0.8251 1.4171 1.4293 2.1935 2.2062 2.3186 2.3329 2.6485 2.6565 2.9041 2.9147 3.5235 3.5339 3.7205 3.7210 4.1571 4.1588 4.5874 4.5892 5.2317 5.2377 11.7915 11.7941 12.1381 12.1473 12.7194 12.7278 13.1819 13.1837 13.4455 13.4461 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 0.3231 0.2151 ( 4330 PWs) bands (ev): -13.7933 -13.7932 -13.5031 -13.5031 -10.3223 -10.3218 -10.2455 -10.2449 -8.8786 -8.8737 -8.6740 -8.6676 -3.6417 -3.6407 -2.4899 -2.4878 -1.9354 -1.9341 -0.7380 -0.7329 -0.4775 -0.4679 0.3723 0.3759 0.4487 0.4529 0.5870 0.5907 1.3935 1.3968 2.2060 2.2129 2.2844 2.2900 2.5827 2.5863 2.9852 2.9916 3.5265 3.5266 3.8013 3.8018 4.2767 4.2784 4.5033 4.5044 5.1793 5.1842 11.8658 11.8663 12.0081 12.0154 12.2526 12.2582 13.1497 13.1512 13.2425 13.2428 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 0.3231 0.4302 ( 4342 PWs) bands (ev): -13.6921 -13.6920 -13.5812 -13.5811 -9.9817 -9.9811 -9.8300 -9.8293 -9.4498 -9.4473 -9.2402 -9.2369 -3.3734 -3.3731 -2.9218 -2.9210 -1.1207 -1.1171 -0.3624 -0.3609 -0.2804 -0.2800 0.0892 0.0900 0.2454 0.2568 0.9712 0.9785 1.2360 1.2447 2.0424 2.0461 2.1362 2.1444 2.4153 2.4244 3.1464 3.1521 3.3579 3.3657 3.9760 3.9764 4.2584 4.2587 4.5975 4.5982 4.9608 4.9630 11.8941 11.9030 11.9441 11.9452 12.4712 12.4726 12.8414 12.8527 12.8972 12.9004 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 ( 4327 PWs) bands (ev): -13.7449 -13.7448 -13.4899 -13.4899 -10.9382 -10.9377 -10.0327 -10.0311 -8.6012 -8.5949 -8.4738 -8.4657 -3.5276 -3.5262 -2.2843 -2.2836 -1.5701 -1.5660 -1.3295 -1.3257 -0.9940 -0.9894 -0.0008 0.0055 0.5994 0.6023 1.0812 1.0936 1.5829 1.5926 2.1205 2.1312 2.1990 2.2087 2.5902 2.6010 2.9186 2.9236 3.2796 3.2912 3.5938 3.5979 4.1968 4.1979 4.8061 4.8071 4.9837 4.9874 12.2037 12.2169 12.4876 12.4930 12.6992 12.7027 12.9620 12.9683 13.7797 13.7835 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 ( 4331 PWs) bands (ev): -13.7145 -13.7144 -13.5080 -13.5079 -10.7798 -10.7797 -9.9252 -9.9240 -8.9331 -8.9283 -8.6762 -8.6698 -3.2890 -3.2879 -2.3740 -2.3714 -1.6707 -1.6674 -0.9286 -0.9249 -0.5033 -0.4945 -0.3830 -0.3805 0.6894 0.6953 1.1447 1.1492 1.2668 1.2691 1.9454 1.9462 2.2477 2.2510 2.5977 2.6001 3.0814 3.0866 3.3065 3.3134 3.6738 3.6752 4.2260 4.2273 4.7236 4.7252 4.9157 4.9194 11.9529 11.9632 12.1828 12.1851 12.4984 12.5015 13.1024 13.1041 13.6099 13.6127 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 ( 4341 PWs) bands (ev): -13.6409 -13.6407 -13.5618 -13.5617 -10.3254 -10.3247 -9.6964 -9.6949 -9.5504 -9.5493 -9.1344 -9.1312 -2.8529 -2.8518 -2.5088 -2.5078 -1.6016 -1.6005 -1.1435 -1.1430 -0.0693 -0.0666 0.3812 0.3902 0.6724 0.6770 0.9107 0.9122 1.1674 1.1757 1.7807 1.7884 2.1169 2.1235 2.4778 2.4827 3.1275 3.1297 3.2849 3.2886 3.9478 3.9487 4.2515 4.2532 4.5310 4.5323 4.6935 4.6963 12.0564 12.0598 12.2745 12.2852 12.6114 12.6135 12.8997 12.9026 13.1771 13.1848 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 ( 4331 PWs) bands (ev): -13.7687 -13.7687 -13.4802 -13.4799 -11.1373 -11.1371 -9.5223 -9.5193 -8.7687 -8.7654 -8.5080 -8.5005 -3.5393 -3.5373 -2.7261 -2.7228 -1.8842 -1.8805 -1.0027 -0.9939 -0.5365 -0.5317 -0.4763 -0.4745 0.5083 0.5101 0.9681 0.9798 1.8104 1.8148 2.3001 2.3044 2.3754 2.3771 2.5433 2.5508 2.9558 2.9624 3.3425 3.3587 3.4922 3.5077 4.5195 4.5221 4.7773 4.7806 5.2033 5.2062 11.8248 11.8304 12.0857 12.0883 12.5302 12.5382 13.0416 13.0465 13.4274 13.4310 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 ( 4335 PWs) bands (ev): -13.7343 -13.7342 -13.5009 -13.5006 -10.9875 -10.9875 -9.4463 -9.4439 -9.1126 -9.1097 -8.6037 -8.5974 -3.3478 -3.3451 -2.8283 -2.8253 -1.8966 -1.8935 -1.0241 -1.0199 -0.6181 -0.6140 0.0597 0.0672 0.5567 0.5604 1.1872 1.1937 1.5787 1.5803 2.1924 2.1954 2.3183 2.3210 2.6691 2.6745 2.9785 2.9843 3.3509 3.3568 3.4488 3.4566 4.3907 4.3932 4.8180 4.8203 5.1167 5.1183 11.9228 11.9294 12.2912 12.2947 12.4044 12.4087 12.7269 12.7285 13.1445 13.1461 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 ( 4341 PWs) bands (ev): -13.6511 -13.6509 -13.5619 -13.5617 -10.5487 -10.5482 -9.8790 -9.8776 -9.1653 -9.1643 -8.8573 -8.8542 -3.2623 -3.2589 -3.0339 -3.0306 -1.5008 -1.4983 -1.2101 -1.2084 -0.1405 -0.1368 0.6466 0.6493 0.8473 0.8515 1.0810 1.0816 1.2773 1.2792 1.5323 1.5396 2.4793 2.4823 2.7103 2.7133 3.1516 3.1532 3.1748 3.1780 3.7265 3.7295 4.1090 4.1104 4.8867 4.8886 4.9843 4.9855 11.6822 11.6844 12.0818 12.0827 12.4519 12.4573 12.6530 12.6614 12.9863 12.9885 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 ( 4334 PWs) bands (ev): -13.8665 -13.8664 -13.4658 -13.4654 -11.0323 -11.0322 -9.0279 -9.0272 -8.8934 -8.8909 -8.7467 -8.7424 -3.5378 -3.5357 -3.1925 -3.1896 -2.4299 -2.4268 -0.8201 -0.8161 -0.3522 -0.3488 0.0477 0.0482 0.1692 0.1694 0.8599 0.8609 1.6548 1.6548 2.3529 2.3538 2.4086 2.4107 2.8931 2.8952 3.1299 3.1302 3.5916 3.5921 3.6463 3.6469 4.4730 4.4737 4.8447 4.8450 5.4054 5.4055 11.2579 11.2584 11.5610 11.5665 12.6061 12.6095 12.8932 12.8935 13.3235 13.3254 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 ( 4331 PWs) bands (ev): -13.8202 -13.8200 -13.4960 -13.4957 -10.8991 -10.8991 -9.1858 -9.1858 -8.9807 -8.9801 -8.7896 -8.7881 -3.5285 -3.5263 -3.3828 -3.3803 -2.1519 -2.1493 -0.9373 -0.9347 -0.4451 -0.4420 0.2314 0.2316 0.5703 0.5714 1.2683 1.2694 1.4316 1.4320 2.1967 2.1973 2.5292 2.5322 2.8595 2.8596 3.1534 3.1549 3.4341 3.4353 3.5427 3.5432 4.3007 4.3010 4.9681 4.9682 5.3211 5.3213 11.6794 11.6798 11.7867 11.7923 12.7079 12.7084 12.7299 12.7331 13.0209 13.0217 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 ( 4347 PWs) bands (ev): -13.7069 -13.7067 -13.5831 -13.5828 -10.5014 -10.5011 -9.8743 -9.8738 -8.8785 -8.8779 -8.8052 -8.8045 -3.7406 -3.7388 -3.6967 -3.6949 -1.1970 -1.1943 -0.9883 -0.9877 -0.2908 -0.2873 0.3812 0.3817 0.9992 0.9994 1.2357 1.2368 1.3221 1.3230 1.6121 1.6133 2.7004 2.7041 2.7223 2.7241 3.2862 3.2873 3.4254 3.4264 3.6606 3.6610 4.0197 4.0202 5.1415 5.1415 5.2442 5.2445 11.5986 11.6004 11.6429 11.6444 12.2820 12.2898 12.3972 12.4039 12.8180 12.8198 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 ( 4331 PWs) bands (ev): -13.7932 -13.7931 -13.4933 -13.4932 -10.6717 -10.6712 -10.2147 -10.2135 -8.6021 -8.5958 -8.4445 -8.4365 -3.4220 -3.4208 -2.8721 -2.8703 -1.7854 -1.7827 -1.2253 -1.2163 -0.4902 -0.4861 0.0130 0.0139 0.6194 0.6245 1.1379 1.1474 1.6035 1.6063 1.7445 1.7469 2.4215 2.4261 2.5767 2.5773 3.0474 3.0565 3.2762 3.2827 3.6298 3.6387 4.2514 4.2523 4.7257 4.7284 5.1370 5.1405 12.1406 12.1453 12.3197 12.3261 12.5685 12.5794 12.8837 12.8890 13.5960 13.5981 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 ( 4340 PWs) bands (ev): -13.7572 -13.7571 -13.5142 -13.5140 -10.5356 -10.5353 -10.0927 -10.0918 -8.8930 -8.8881 -8.6707 -8.6643 -3.3765 -3.3746 -2.7895 -2.7875 -1.6412 -1.6405 -0.9274 -0.9232 -0.2615 -0.2565 0.0948 0.0992 0.4272 0.4285 0.8220 0.8248 1.5361 1.5372 1.8246 1.8259 2.2334 2.2355 2.6613 2.6634 3.1180 3.1209 3.4051 3.4086 3.5867 3.5899 4.2881 4.2895 4.7164 4.7184 5.0887 5.0913 12.0271 12.0309 12.0886 12.0916 12.3665 12.3680 12.8983 12.9026 13.4579 13.4585 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 ( 4341 PWs) bands (ev): -13.6700 -13.6698 -13.5769 -13.5768 -10.1438 -10.1432 -9.7750 -9.7745 -9.4760 -9.4740 -9.1806 -9.1774 -3.1840 -3.1819 -2.8942 -2.8924 -1.1589 -1.1553 -0.7263 -0.7225 -0.1217 -0.1176 0.2217 0.2247 0.5581 0.5677 0.8458 0.8524 1.2595 1.2651 1.5582 1.5634 2.3066 2.3089 2.5993 2.6034 3.1191 3.1196 3.2023 3.2080 3.8270 3.8293 4.1810 4.1817 4.7752 4.7762 4.9422 4.9431 11.9704 11.9779 12.1604 12.1666 12.5344 12.5396 12.8038 12.8104 13.0489 13.0540 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 ( 4327 PWs) bands (ev): -13.7449 -13.7448 -13.4899 -13.4899 -10.9382 -10.9377 -10.0327 -10.0311 -8.6012 -8.5949 -8.4738 -8.4657 -3.5276 -3.5262 -2.2843 -2.2836 -1.5701 -1.5660 -1.3295 -1.3257 -0.9940 -0.9894 -0.0008 0.0055 0.5994 0.6023 1.0812 1.0936 1.5829 1.5926 2.1205 2.1312 2.1990 2.2087 2.5902 2.6010 2.9186 2.9236 3.2796 3.2912 3.5938 3.5979 4.1968 4.1979 4.8061 4.8071 4.9837 4.9874 12.2037 12.2169 12.4876 12.4930 12.6992 12.7027 12.9620 12.9683 13.7797 13.7831 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 ( 4331 PWs) bands (ev): -13.7145 -13.7144 -13.5080 -13.5079 -10.7798 -10.7797 -9.9252 -9.9240 -8.9331 -8.9283 -8.6762 -8.6698 -3.2890 -3.2879 -2.3740 -2.3714 -1.6707 -1.6674 -0.9286 -0.9249 -0.5033 -0.4945 -0.3830 -0.3805 0.6894 0.6953 1.1447 1.1492 1.2668 1.2691 1.9454 1.9462 2.2477 2.2510 2.5977 2.6001 3.0814 3.0866 3.3065 3.3134 3.6738 3.6752 4.2260 4.2273 4.7236 4.7252 4.9157 4.9194 11.9529 11.9632 12.1828 12.1851 12.4984 12.5015 13.1024 13.1041 13.6099 13.6127 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 ( 4341 PWs) bands (ev): -13.6409 -13.6407 -13.5618 -13.5617 -10.3254 -10.3247 -9.6964 -9.6949 -9.5504 -9.5493 -9.1344 -9.1312 -2.8529 -2.8518 -2.5088 -2.5078 -1.6016 -1.6005 -1.1435 -1.1430 -0.0693 -0.0666 0.3812 0.3902 0.6724 0.6770 0.9107 0.9122 1.1674 1.1757 1.7807 1.7884 2.1169 2.1235 2.4778 2.4827 3.1275 3.1297 3.2849 3.2886 3.9478 3.9487 4.2515 4.2532 4.5310 4.5323 4.6935 4.6963 12.0564 12.0598 12.2745 12.2852 12.6114 12.6135 12.8997 12.9026 13.1771 13.1848 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 ( 4326 PWs) bands (ev): -13.6808 -13.6807 -13.4794 -13.4794 -11.3595 -11.3594 -9.4508 -9.4477 -8.7860 -8.7826 -8.5237 -8.5160 -3.5937 -3.5930 -1.8314 -1.8271 -1.6179 -1.6176 -1.0344 -1.0312 -1.0196 -1.0125 -0.9424 -0.9355 0.5599 0.5722 0.9407 0.9443 1.9898 1.9912 2.2264 2.2322 2.3581 2.3664 2.5941 2.5990 2.9394 2.9496 3.1329 3.1399 3.2572 3.2608 4.6418 4.6460 4.7192 4.7228 5.1128 5.1165 12.1145 12.1206 12.3581 12.3586 12.6967 12.7025 13.1903 13.1973 13.3657 13.3687 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 ( 4345 PWs) bands (ev): -13.6576 -13.6575 -13.4944 -13.4944 -11.1897 -11.1897 -9.3698 -9.3673 -9.1743 -9.1717 -8.6160 -8.6097 -3.1613 -3.1611 -2.2661 -2.2621 -1.6859 -1.6856 -1.4732 -1.4724 -0.7932 -0.7908 -0.2290 -0.2198 0.7812 0.7875 1.0470 1.0513 1.9248 1.9271 2.0775 2.0787 2.3161 2.3185 2.6635 2.6647 2.8506 2.8549 3.0865 3.0893 3.4275 3.4299 4.5590 4.5626 4.6584 4.6609 4.9853 4.9879 12.0604 12.0689 12.3204 12.3206 12.6781 12.6797 12.6910 12.7002 13.6214 13.6231 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 ( 4354 PWs) bands (ev): -13.6005 -13.6005 -13.5380 -13.5380 -10.6999 -10.6994 -9.9627 -9.9614 -9.1474 -9.1471 -8.8579 -8.8549 -2.4586 -2.4570 -2.4185 -2.4178 -2.1398 -2.1398 -1.9276 -1.9276 0.0210 0.0221 0.5482 0.5543 0.8268 0.8275 1.1232 1.1267 1.4993 1.5034 1.9851 1.9952 2.1129 2.1172 2.3765 2.3789 3.1074 3.1078 3.2109 3.2112 3.7643 3.7672 4.2461 4.2485 4.6257 4.6271 4.7568 4.7570 11.7815 11.7834 12.3113 12.3146 12.3692 12.3769 12.8012 12.8106 13.0521 13.0532 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 ( 4326 PWs) bands (ev): -13.6974 -13.6973 -13.4722 -13.4720 -11.4209 -11.4209 -9.0097 -9.0093 -8.8726 -8.8704 -8.7481 -8.7448 -3.6246 -3.6234 -2.1060 -2.1002 -1.8976 -1.8929 -1.1880 -1.1807 -0.8400 -0.8339 -0.3189 -0.3175 0.2752 0.2766 0.8310 0.8311 2.1466 2.1494 2.1876 2.1878 2.4690 2.4742 2.4895 2.4898 2.9731 2.9745 3.1591 3.1607 3.3794 3.3802 4.5144 4.5145 5.0185 5.0190 5.2678 5.2679 11.7869 11.7914 12.4074 12.4091 12.4154 12.4161 13.0467 13.0477 13.0692 13.0707 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 ( 4341 PWs) bands (ev): -13.6712 -13.6711 -13.4890 -13.4888 -11.2555 -11.2555 -9.2520 -9.2520 -8.9711 -8.9707 -8.7668 -8.7660 -3.2217 -3.2204 -2.3925 -2.3887 -2.1967 -2.1943 -1.3695 -1.3653 -0.7001 -0.6971 0.2209 0.2215 0.6281 0.6288 0.9475 0.9489 2.0286 2.0305 2.2488 2.2490 2.4713 2.4761 2.5823 2.5856 2.7137 2.7178 3.1296 3.1313 3.3840 3.3846 4.4083 4.4083 5.0006 5.0008 5.1053 5.1054 11.9790 11.9847 12.4372 12.4375 12.5286 12.5326 12.9130 12.9154 13.1803 13.1822 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 ( 4347 PWs) bands (ev): -13.6073 -13.6072 -13.5377 -13.5376 -10.7744 -10.7742 -10.0425 -10.0422 -8.8825 -8.8822 -8.8035 -8.8031 -2.9911 -2.9895 -2.8459 -2.8439 -1.9692 -1.9688 -1.5895 -1.5882 -0.0184 -0.0165 0.7693 0.7701 0.8210 0.8225 1.1129 1.1149 1.5917 1.5927 1.7217 1.7225 2.4697 2.4708 2.5511 2.5542 3.0832 3.0840 3.1408 3.1416 3.6321 3.6325 4.0828 4.0834 4.9499 4.9503 4.9530 4.9532 11.7778 11.7799 11.8027 11.8042 12.4892 12.4955 12.5899 12.5950 13.1844 13.1856 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 ( 4331 PWs) bands (ev): -13.7687 -13.7687 -13.4802 -13.4799 -11.1373 -11.1371 -9.5223 -9.5193 -8.7687 -8.7654 -8.5080 -8.5005 -3.5393 -3.5373 -2.7261 -2.7228 -1.8842 -1.8805 -1.0027 -0.9939 -0.5365 -0.5317 -0.4763 -0.4745 0.5083 0.5101 0.9681 0.9798 1.8104 1.8148 2.3001 2.3044 2.3754 2.3771 2.5433 2.5508 2.9558 2.9624 3.3425 3.3587 3.4922 3.5077 4.5195 4.5221 4.7773 4.7806 5.2033 5.2062 11.8248 11.8304 12.0857 12.0883 12.5302 12.5382 13.0416 13.0465 13.4274 13.4311 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 ( 4335 PWs) bands (ev): -13.7343 -13.7342 -13.5009 -13.5006 -10.9875 -10.9875 -9.4463 -9.4439 -9.1126 -9.1097 -8.6037 -8.5974 -3.3478 -3.3451 -2.8283 -2.8253 -1.8966 -1.8935 -1.0241 -1.0199 -0.6181 -0.6140 0.0597 0.0672 0.5567 0.5604 1.1872 1.1937 1.5787 1.5803 2.1924 2.1954 2.3183 2.3210 2.6691 2.6745 2.9785 2.9843 3.3509 3.3568 3.4488 3.4566 4.3907 4.3932 4.8180 4.8203 5.1167 5.1183 11.9228 11.9294 12.2912 12.2947 12.4044 12.4087 12.7269 12.7285 13.1445 13.1461 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 ( 4341 PWs) bands (ev): -13.6511 -13.6509 -13.5619 -13.5617 -10.5487 -10.5482 -9.8790 -9.8776 -9.1653 -9.1643 -8.8573 -8.8542 -3.2623 -3.2589 -3.0339 -3.0306 -1.5008 -1.4983 -1.2101 -1.2084 -0.1405 -0.1368 0.6466 0.6493 0.8473 0.8515 1.0810 1.0816 1.2773 1.2792 1.5323 1.5396 2.4793 2.4823 2.7103 2.7133 3.1516 3.1532 3.1748 3.1780 3.7265 3.7295 4.1090 4.1104 4.8867 4.8886 4.9843 4.9855 11.6822 11.6844 12.0818 12.0827 12.4519 12.4573 12.6529 12.6614 12.9863 12.9884 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 6.8625 ev ! total energy = -193.23964871 Ry Harris-Foulkes estimate = -193.23964871 Ry estimated scf accuracy < 6.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -61.72349612 Ry hartree contribution = 58.34825762 Ry xc contribution = -64.12125331 Ry ewald contribution = -125.74315690 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file Si2N2O.save init_run : 8.46s CPU 18.73s WALL ( 1 calls) electrons : 196.08s CPU 200.67s WALL ( 1 calls) Called by init_run: wfcinit : 4.41s CPU 5.39s WALL ( 1 calls) potinit : 0.54s CPU 1.79s WALL ( 1 calls) Called by electrons: c_bands : 169.10s CPU 170.28s WALL ( 14 calls) sum_band : 22.03s CPU 22.94s WALL ( 14 calls) v_of_rho : 0.48s CPU 1.23s WALL ( 15 calls) v_h : 0.11s CPU 0.15s WALL ( 15 calls) v_xc : 0.37s CPU 0.83s WALL ( 15 calls) newd : 4.74s CPU 4.86s WALL ( 15 calls) mix_rho : 0.26s CPU 1.53s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.52s WALL ( 1131 calls) cegterg : 162.34s CPU 163.41s WALL ( 546 calls) Called by sum_band: sum_band:bec : 3.02s CPU 3.18s WALL ( 546 calls) addusdens : 1.34s CPU 1.43s WALL ( 14 calls) Called by *egterg: h_psi : 82.10s CPU 84.01s WALL ( 2394 calls) s_psi : 13.10s CPU 13.13s WALL ( 2394 calls) g_psi : 0.14s CPU 0.19s WALL ( 1809 calls) cdiaghg : 43.73s CPU 43.34s WALL ( 2355 calls) cegterg:over : 12.02s CPU 11.54s WALL ( 1809 calls) cegterg:upda : 2.05s CPU 2.69s WALL ( 1809 calls) cegterg:last : 0.99s CPU 1.16s WALL ( 549 calls) Called by h_psi: h_psi:vloc : 55.70s CPU 56.81s WALL ( 2394 calls) h_psi:vnl : 26.31s CPU 26.98s WALL ( 2394 calls) add_vuspsi : 9.75s CPU 10.53s WALL ( 2394 calls) General routines calbec : 22.17s CPU 21.97s WALL ( 2940 calls) fft : 0.69s CPU 2.04s WALL ( 449 calls) ffts : 0.06s CPU 0.05s WALL ( 116 calls) fftw : 62.46s CPU 62.45s WALL ( 419020 calls) interpolate : 0.15s CPU 0.18s WALL ( 116 calls) Parallel routines fft_scatter : 39.04s CPU 39.40s WALL ( 419585 calls) PWSCF : 3m32.89s CPU 4m 9.03s WALL This run was terminated on: 15:38:22 29Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=