Program PWSCF v.5.1.1 starts on 19Nov2015 at 4:46:17 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 47 27 7 1653 727 111 Max 48 28 8 1657 742 116 Sum 2257 1311 383 79465 35167 5523 bravais-lattice index = 14 lattice parameter (alat) = 9.8836 a.u. unit-cell volume = 806.6179 (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)= 9.883553 celldm(2)= 1.000000 celldm(3)= 0.931713 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.442642 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.442642 0.896698 0.000000 ) a(3) = ( 0.000000 0.000000 0.931713 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.493635 -0.000000 ) b(2) = ( 0.000000 1.115202 -0.000000 ) b(3) = ( 0.000000 0.000000 1.073292 ) 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 ) ( -0.4658565 ) 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 0.2146584), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4293168), wk = 0.0160000 k( 4) = ( 0.0000000 0.2230404 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2230404 0.2146584), wk = 0.0320000 k( 6) = ( 0.0000000 0.2230404 0.4293168), wk = 0.0320000 k( 7) = ( 0.0000000 0.4460808 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4460808 0.2146584), wk = 0.0320000 k( 9) = ( 0.0000000 0.4460808 0.4293168), wk = 0.0320000 k( 10) = ( 0.2000000 0.0987271 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.0987271 0.2146584), wk = 0.0320000 k( 12) = ( 0.2000000 0.0987271 0.4293168), wk = 0.0320000 k( 13) = ( 0.2000000 0.3217675 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.3217675 0.2146584), wk = 0.0320000 k( 15) = ( 0.2000000 0.3217675 0.4293168), wk = 0.0320000 k( 16) = ( 0.2000000 0.5448079 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.5448079 0.2146584), wk = 0.0320000 k( 18) = ( 0.2000000 0.5448079 0.4293168), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3473538 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3473538 0.2146584), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3473538 0.4293168), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1243134 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1243134 0.2146584), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1243134 0.4293168), wk = 0.0320000 k( 25) = ( 0.4000000 0.1974541 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.1974541 0.2146584), wk = 0.0320000 k( 27) = ( 0.4000000 0.1974541 0.4293168), wk = 0.0320000 k( 28) = ( 0.4000000 0.4204945 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4204945 0.2146584), wk = 0.0320000 k( 30) = ( 0.4000000 0.4204945 0.4293168), wk = 0.0320000 k( 31) = ( 0.4000000 0.6435350 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.6435350 0.2146584), wk = 0.0320000 k( 33) = ( 0.4000000 0.6435350 0.4293168), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2486267 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2486267 0.2146584), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2486267 0.4293168), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0255863 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.0255863 0.2146584), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0255863 0.4293168), 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: 79465 G-vectors FFT dimensions: ( 60, 60, 54) Smooth grid: 35167 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 210, 58) NL pseudopotentials 0.35 Mb ( 105, 220) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1655) G-vector shells 0.01 Mb ( 814) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.74 Mb ( 210, 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 59.6 secs per-process dynamical memory: 49.7 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 79.7 secs total energy = -192.95268374 Ry Harris-Foulkes estimate = -194.07981547 Ry estimated scf accuracy < 2.86587280 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 94.6 secs total energy = -193.08889033 Ry Harris-Foulkes estimate = -193.22458052 Ry estimated scf accuracy < 0.34550892 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.20E-04, avg # of iterations = 4.7 total cpu time spent up to now is 113.1 secs total energy = -193.22201616 Ry Harris-Foulkes estimate = -193.24191630 Ry estimated scf accuracy < 0.09447672 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.97E-04, avg # of iterations = 1.9 total cpu time spent up to now is 125.9 secs total energy = -193.20336044 Ry Harris-Foulkes estimate = -193.22446326 Ry estimated scf accuracy < 0.04736123 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.87E-05, avg # of iterations = 4.8 total cpu time spent up to now is 148.0 secs total energy = -193.21894750 Ry Harris-Foulkes estimate = -193.25697836 Ry estimated scf accuracy < 0.11569763 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.87E-05, avg # of iterations = 3.2 total cpu time spent up to now is 159.7 secs total energy = -193.21940405 Ry Harris-Foulkes estimate = -193.22614876 Ry estimated scf accuracy < 0.02346512 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.89E-05, avg # of iterations = 3.1 total cpu time spent up to now is 172.6 secs total energy = -193.22440885 Ry Harris-Foulkes estimate = -193.22476435 Ry estimated scf accuracy < 0.00132867 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.77E-06, avg # of iterations = 6.3 total cpu time spent up to now is 189.7 secs total energy = -193.22467106 Ry Harris-Foulkes estimate = -193.22472390 Ry estimated scf accuracy < 0.00020714 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.32E-07, avg # of iterations = 2.6 total cpu time spent up to now is 202.7 secs total energy = -193.22470552 Ry Harris-Foulkes estimate = -193.22471419 Ry estimated scf accuracy < 0.00002248 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.68E-08, avg # of iterations = 3.3 total cpu time spent up to now is 217.5 secs total energy = -193.22471625 Ry Harris-Foulkes estimate = -193.22471882 Ry estimated scf accuracy < 0.00001066 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.22E-08, avg # of iterations = 1.1 total cpu time spent up to now is 226.7 secs total energy = -193.22471482 Ry Harris-Foulkes estimate = -193.22471656 Ry estimated scf accuracy < 0.00000533 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-08, avg # of iterations = 2.3 total cpu time spent up to now is 238.7 secs total energy = -193.22471599 Ry Harris-Foulkes estimate = -193.22471601 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-10, avg # of iterations = 4.0 total cpu time spent up to now is 257.1 secs total energy = -193.22471604 Ry Harris-Foulkes estimate = -193.22471604 Ry estimated scf accuracy < 0.00000007 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-10, avg # of iterations = 1.0 total cpu time spent up to now is 266.2 secs total energy = -193.22471602 Ry Harris-Foulkes estimate = -193.22471604 Ry estimated scf accuracy < 0.00000005 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-10, avg # of iterations = 1.7 total cpu time spent up to now is 275.8 secs total energy = -193.22471602 Ry Harris-Foulkes estimate = -193.22471603 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.01E-11, avg # of iterations = 3.0 total cpu time spent up to now is 289.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4369 PWs) bands (ev): -13.7608 -13.7608 -13.1787 -13.1787 -10.9512 -10.9512 -9.2511 -9.2511 -9.1987 -9.1987 -9.0978 -9.0978 -3.8040 -3.8040 -3.4262 -3.4262 -2.9758 -2.9758 -0.9270 -0.9270 -0.2202 -0.2202 -0.2103 -0.2103 0.2634 0.2634 0.7892 0.7892 1.2570 1.2570 2.2160 2.2160 2.6509 2.6509 3.1481 3.1481 3.3441 3.3441 3.5397 3.5397 3.7631 3.7631 4.2040 4.2040 4.5496 4.5496 5.3467 5.3467 10.4553 10.4553 11.6932 11.6932 11.9525 11.9525 12.9616 12.9616 13.1606 13.1606 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 0.2147 ( 4396 PWs) bands (ev): -13.6955 -13.6955 -13.2235 -13.2235 -10.8481 -10.8481 -9.3998 -9.3998 -9.2096 -9.2096 -9.1664 -9.1664 -3.9854 -3.9854 -3.7400 -3.7400 -2.3807 -2.3807 -0.9535 -0.9535 -0.2781 -0.2781 -0.1384 -0.1384 0.7176 0.7176 1.0402 1.0402 1.2359 1.2359 1.9881 1.9881 2.6645 2.6645 3.1711 3.1711 3.2762 3.2762 3.3953 3.3953 3.5199 3.5199 4.1296 4.1296 4.6885 4.6885 5.3230 5.3230 10.9709 10.9709 11.7588 11.7588 12.3639 12.3642 12.6514 12.6514 12.6663 12.6663 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 0.4293 ( 4408 PWs) bands (ev): -13.5330 -13.5330 -13.3521 -13.3521 -10.5298 -10.5298 -10.0029 -10.0029 -9.1340 -9.1340 -9.1169 -9.1169 -4.2451 -4.2451 -4.1749 -4.1749 -0.9743 -0.9743 -0.8172 -0.8172 -0.5307 -0.5307 0.0143 0.0143 0.6628 0.6628 0.9901 0.9901 1.5070 1.5070 1.7563 1.7563 2.5902 2.5902 2.6277 2.6277 3.3752 3.3752 3.4811 3.4811 3.6445 3.6445 3.9615 3.9615 5.0014 5.0014 5.2462 5.2462 11.2369 11.2369 11.2410 11.2410 11.7997 11.7997 11.8322 11.8322 12.3325 12.3325 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 0.2230-0.0000 ( 4374 PWs) bands (ev): -13.6941 -13.6940 -13.1848 -13.1846 -10.9452 -10.9451 -9.8994 -9.8970 -9.0486 -9.0451 -8.7891 -8.7815 -3.8043 -3.8026 -3.1311 -3.1290 -2.6279 -2.6272 -1.0210 -1.0136 -0.4137 -0.4104 -0.2525 -0.2514 0.1041 0.1077 1.1603 1.1667 1.3000 1.3116 2.0487 2.0554 2.6034 2.6135 2.9743 2.9800 3.1057 3.1111 3.3591 3.3632 3.6870 3.6924 4.2157 4.2169 4.5149 4.5176 5.2320 5.2358 10.9607 10.9614 11.7455 11.7500 12.2370 12.2385 12.9973 13.0025 13.1291 13.1398 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 0.2230 0.2147 ( 4391 PWs) bands (ev): -13.6355 -13.6354 -13.2228 -13.2227 -10.8356 -10.8355 -9.7967 -9.7949 -9.3438 -9.3409 -8.8833 -8.8769 -3.9325 -3.9304 -3.2321 -3.2296 -2.2537 -2.2525 -0.9216 -0.9183 -0.3820 -0.3783 -0.0706 -0.0690 0.2977 0.3043 0.9174 0.9210 1.5776 1.5844 1.8828 1.8852 2.5785 2.5835 2.8632 2.8676 3.1203 3.1257 3.3868 3.3926 3.5305 3.5384 4.1301 4.1314 4.6273 4.6297 5.1946 5.1973 11.3828 11.3836 11.7840 11.7882 12.0726 12.0753 12.5835 12.5876 12.6997 12.7037 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 0.2230 0.4293 ( 4391 PWs) bands (ev): -13.4914 -13.4913 -13.3333 -13.3332 -10.5020 -10.5014 -9.9651 -9.9637 -9.4979 -9.4970 -9.1514 -9.1480 -3.9814 -3.9795 -3.6841 -3.6823 -1.0820 -1.0772 -0.7825 -0.7807 -0.4121 -0.4076 0.0042 0.0060 0.4982 0.5007 1.0068 1.0134 1.2244 1.2286 1.7422 1.7432 2.4767 2.4809 2.6118 2.6187 3.2563 3.2607 3.3612 3.3678 3.6373 3.6425 3.9389 3.9407 4.8788 4.8801 5.0961 5.0967 11.1903 11.1934 11.6780 11.6821 11.8667 11.8692 12.1536 12.1575 12.4156 12.4165 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 0.4461-0.0000 ( 4391 PWs) bands (ev): -13.5618 -13.5618 -13.2122 -13.2121 -10.8918 -10.8915 -10.4438 -10.4429 -8.9073 -8.9008 -8.7510 -8.7428 -3.4432 -3.4417 -2.9296 -2.9273 -1.8860 -1.8832 -1.4363 -1.4267 -0.7509 -0.7464 -0.2045 -0.2028 0.4040 0.4081 0.8454 0.8536 1.5839 1.5873 1.7865 1.7877 2.4150 2.4154 2.5967 2.6032 3.0708 3.0777 3.2122 3.2187 3.5453 3.5538 4.0831 4.0844 4.5820 4.5853 4.9839 4.9878 11.9561 11.9604 12.1692 12.1753 12.5055 12.5158 12.6541 12.6577 13.3024 13.3037 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 0.4461 0.2147 ( 4385 PWs) bands (ev): -13.5190 -13.5189 -13.2354 -13.2352 -10.7622 -10.7621 -10.3287 -10.3280 -9.1848 -9.1797 -8.9663 -8.9597 -3.4234 -3.4214 -2.8327 -2.8303 -1.7912 -1.7904 -1.0784 -1.0740 -0.5457 -0.5404 -0.1675 -0.1630 0.3010 0.3023 0.5854 0.5887 1.5271 1.5283 1.8116 1.8127 2.2067 2.2079 2.6736 2.6774 3.1651 3.1678 3.3317 3.3337 3.4644 3.4656 4.0917 4.0925 4.5852 4.5875 4.9360 4.9389 11.8200 11.8224 11.8964 11.9003 12.1595 12.1622 12.7278 12.7320 13.2358 13.2382 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 0.4461 0.4293 ( 4388 PWs) bands (ev): -13.4157 -13.4155 -13.3068 -13.3066 -10.3883 -10.3875 -10.0317 -10.0312 -9.7387 -9.7366 -9.4539 -9.4505 -3.2502 -3.2481 -2.9435 -2.9417 -1.3847 -1.3809 -0.9443 -0.9407 -0.2549 -0.2499 0.0475 0.0502 0.4239 0.4336 0.7240 0.7316 1.1708 1.1776 1.4703 1.4751 2.2332 2.2347 2.5195 2.5226 3.1760 3.1768 3.2143 3.2170 3.6594 3.6626 3.9726 3.9730 4.6558 4.6569 4.8054 4.8063 11.6459 11.6541 12.0032 12.0110 12.2927 12.2939 12.6396 12.6444 12.7585 12.7610 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 0.0987-0.0000 ( 4374 PWs) bands (ev): -13.6941 -13.6940 -13.1848 -13.1846 -10.9452 -10.9451 -9.8994 -9.8970 -9.0486 -9.0451 -8.7891 -8.7815 -3.8043 -3.8026 -3.1311 -3.1290 -2.6279 -2.6272 -1.0210 -1.0136 -0.4137 -0.4104 -0.2525 -0.2514 0.1041 0.1077 1.1603 1.1667 1.3000 1.3116 2.0487 2.0554 2.6034 2.6135 2.9743 2.9800 3.1057 3.1111 3.3591 3.3632 3.6870 3.6924 4.2157 4.2169 4.5149 4.5176 5.2320 5.2358 10.9607 10.9614 11.7455 11.7500 12.2370 12.2385 12.9973 13.0024 13.1291 13.1398 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 0.0987 0.2147 ( 4391 PWs) bands (ev): -13.6355 -13.6354 -13.2228 -13.2227 -10.8356 -10.8355 -9.7967 -9.7949 -9.3438 -9.3409 -8.8833 -8.8769 -3.9325 -3.9304 -3.2321 -3.2296 -2.2537 -2.2525 -0.9216 -0.9183 -0.3820 -0.3783 -0.0706 -0.0690 0.2977 0.3043 0.9174 0.9210 1.5776 1.5844 1.8828 1.8852 2.5785 2.5835 2.8632 2.8676 3.1203 3.1257 3.3868 3.3926 3.5305 3.5384 4.1301 4.1314 4.6273 4.6297 5.1946 5.1973 11.3828 11.3836 11.7840 11.7882 12.0726 12.0753 12.5835 12.5876 12.6997 12.7037 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 0.0987 0.4293 ( 4391 PWs) bands (ev): -13.4914 -13.4913 -13.3333 -13.3332 -10.5020 -10.5014 -9.9651 -9.9637 -9.4979 -9.4970 -9.1514 -9.1480 -3.9814 -3.9795 -3.6841 -3.6823 -1.0820 -1.0772 -0.7825 -0.7807 -0.4121 -0.4076 0.0042 0.0060 0.4982 0.5007 1.0068 1.0134 1.2244 1.2286 1.7422 1.7432 2.4767 2.4809 2.6118 2.6187 3.2563 3.2607 3.3612 3.3678 3.6373 3.6425 3.9389 3.9407 4.8788 4.8801 5.0961 5.0967 11.1903 11.1934 11.6780 11.6821 11.8667 11.8692 12.1536 12.1575 12.4156 12.4165 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 0.3218-0.0000 ( 4373 PWs) bands (ev): -13.6134 -13.6133 -13.1893 -13.1893 -10.6450 -10.6442 -10.6299 -10.6295 -8.9071 -8.9006 -8.7383 -8.7300 -3.7412 -3.7394 -2.4751 -2.4706 -2.2893 -2.2865 -1.3196 -1.3102 -0.9096 -0.9012 0.0307 0.0329 0.5339 0.5399 0.5456 0.5552 1.4693 1.4791 2.0514 2.0635 2.4426 2.4547 2.5779 2.5806 2.9873 2.9974 3.5197 3.5202 3.5664 3.5723 4.0764 4.0788 4.3477 4.3493 5.1086 5.1153 11.6237 11.6261 11.9985 12.0075 12.6780 12.6854 12.8752 12.8807 13.2129 13.2142 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 0.3218 0.2147 ( 4369 PWs) bands (ev): -13.5643 -13.5641 -13.2208 -13.2208 -10.5252 -10.5251 -10.5004 -10.5000 -9.1649 -9.1598 -8.9734 -8.9668 -3.7017 -3.7005 -2.5073 -2.5052 -2.0957 -2.0944 -0.9193 -0.9136 -0.6902 -0.6803 0.1769 0.1808 0.2020 0.2069 0.3635 0.3669 1.4121 1.4148 2.1113 2.1169 2.2092 2.2130 2.6350 2.6421 3.1223 3.1285 3.4947 3.4947 3.5849 3.5853 4.1898 4.1917 4.2638 4.2649 5.0517 5.0574 11.7412 11.7413 11.7441 11.7519 12.0923 12.0977 12.9147 12.9152 13.0629 13.0633 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 0.3218 0.4293 ( 4393 PWs) bands (ev): -13.4438 -13.4437 -13.3124 -13.3123 -10.2091 -10.2082 -10.0943 -10.0933 -9.7076 -9.7048 -9.5201 -9.5166 -3.4527 -3.4522 -2.9845 -2.9836 -1.3267 -1.3236 -0.5847 -0.5838 -0.3979 -0.3978 -0.0339 -0.0338 0.1022 0.1139 0.9366 0.9438 0.9828 0.9917 1.8270 1.8309 2.1268 2.1326 2.4399 2.4467 3.2563 3.2589 3.3808 3.3856 3.7450 3.7455 4.0180 4.0182 4.4949 4.4950 4.8400 4.8431 11.5419 11.5515 11.8360 11.8375 12.2993 12.3007 12.4772 12.4883 12.7039 12.7080 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 0.5448-0.0000 ( 4382 PWs) bands (ev): -13.5003 -13.5002 -13.2055 -13.2055 -11.1807 -11.1806 -10.2537 -10.2525 -8.9163 -8.9098 -8.7742 -8.7659 -3.5275 -3.5260 -2.3450 -2.3434 -1.6632 -1.6582 -1.5390 -1.5353 -1.1743 -1.1696 -0.3637 -0.3574 0.3929 0.3957 1.0808 1.0915 1.2414 1.2507 2.1079 2.1102 2.2473 2.2493 2.5861 2.5931 2.9633 2.9666 3.3930 3.4039 3.5192 3.5278 3.9796 3.9816 4.5872 4.5893 4.8230 4.8288 12.0347 12.0478 12.3245 12.3313 12.6091 12.6158 12.7570 12.7622 13.5301 13.5367 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 0.5448 0.2147 ( 4380 PWs) bands (ev): -13.4647 -13.4646 -13.2256 -13.2255 -11.0266 -11.0264 -10.1535 -10.1527 -9.2333 -9.2283 -8.9667 -8.9601 -3.2946 -3.2935 -2.4736 -2.4706 -1.7620 -1.7590 -1.0796 -1.0758 -0.7448 -0.7395 -0.6663 -0.6610 0.4762 0.4814 0.9715 0.9747 1.1529 1.1578 1.9607 1.9610 2.2043 2.2055 2.5791 2.5804 3.1563 3.1583 3.3562 3.3616 3.5757 3.5778 4.0205 4.0220 4.5008 4.5031 4.7595 4.7648 11.7203 11.7313 11.9941 11.9963 12.3037 12.3068 12.9392 12.9415 13.4190 13.4226 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 0.5448 0.4293 ( 4392 PWs) bands (ev): -13.3784 -13.3783 -13.2867 -13.2866 -10.5838 -10.5827 -9.9642 -9.9624 -9.8050 -9.8042 -9.4035 -9.4000 -2.8655 -2.8643 -2.5492 -2.5478 -1.8121 -1.8106 -1.4267 -1.4261 -0.1964 -0.1937 0.2524 0.2605 0.5118 0.5164 0.8295 0.8362 0.9884 0.9896 1.6239 1.6320 2.0599 2.0638 2.4445 2.4479 3.2318 3.2325 3.3033 3.3049 3.7908 3.7917 4.0393 4.0413 4.3640 4.3654 4.5521 4.5561 11.8299 11.8351 11.9831 11.9943 12.3404 12.3435 12.7904 12.7950 12.9310 12.9343 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 = 0.2000-0.3474 0.0000 ( 4377 PWs) bands (ev): -13.5311 -13.5309 -13.1980 -13.1978 -11.3497 -11.3497 -9.7668 -9.7641 -9.0787 -9.0752 -8.8064 -8.7988 -3.5674 -3.5656 -2.8715 -2.8676 -2.0438 -2.0397 -1.1941 -1.1856 -0.7672 -0.7626 -0.5422 -0.5394 0.3417 0.3435 0.8620 0.8739 1.5896 1.5957 2.2544 2.2551 2.3421 2.3471 2.5867 2.5956 2.9839 2.9926 3.3431 3.3520 3.5330 3.5422 4.2526 4.2546 4.6212 4.6248 4.9682 4.9709 11.5736 11.5786 11.8409 11.8422 12.3832 12.3883 12.8969 12.9098 13.2501 13.2509 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 = 0.2000-0.3474 0.2147 ( 4387 PWs) bands (ev): -13.4900 -13.4898 -13.2206 -13.2203 -11.2080 -11.2078 -9.7000 -9.6978 -9.4020 -9.3988 -8.8961 -8.8897 -3.4105 -3.4076 -2.9659 -2.9627 -2.0932 -2.0900 -1.1613 -1.1572 -0.7267 -0.7217 -0.0744 -0.0668 0.3982 0.4016 1.0836 1.0898 1.3806 1.3842 2.1525 2.1553 2.2407 2.2426 2.6456 2.6513 2.9900 2.9966 3.3429 3.3494 3.4794 3.4874 4.1587 4.1611 4.6456 4.6479 4.8900 4.8910 11.6602 11.6663 12.0489 12.0558 12.2030 12.2052 12.4919 12.4946 13.0108 13.0139 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 = 0.2000-0.3474 0.4293 ( 4396 PWs) bands (ev): -13.3918 -13.3916 -13.2889 -13.2887 -10.7892 -10.7885 -10.1458 -10.1443 -9.4260 -9.4250 -9.1355 -9.1321 -3.4066 -3.4032 -3.1780 -3.1747 -1.6230 -1.6195 -1.2888 -1.2867 -0.2472 -0.2426 0.4897 0.4926 0.7783 0.7821 0.8944 0.8953 1.1970 1.1999 1.3990 1.4062 2.3794 2.3810 2.6118 2.6141 3.1647 3.1668 3.2248 3.2262 3.6391 3.6425 3.9335 3.9347 4.6993 4.7012 4.7787 4.7802 11.3432 11.3456 11.7663 11.7677 12.1930 12.1995 12.4487 12.4580 12.8187 12.8205 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 = 0.2000-0.1243-0.0000 ( 4380 PWs) bands (ev): -13.6543 -13.6542 -13.1825 -13.1822 -11.2147 -11.2147 -9.2287 -9.2269 -9.2210 -9.2197 -9.0692 -9.0652 -3.5926 -3.5906 -3.3509 -3.3479 -2.6101 -2.6068 -1.0484 -1.0442 -0.4747 -0.4704 0.0434 0.0437 0.0639 0.0641 0.5956 0.5971 1.4909 1.4910 2.4228 2.4239 2.5701 2.5711 2.7793 2.7817 3.0916 3.0917 3.4499 3.4502 3.6799 3.6813 4.2389 4.2396 4.6920 4.6923 5.1778 5.1779 11.0256 11.0260 11.2847 11.2900 12.3256 12.3289 13.0606 13.0613 13.1024 13.1029 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 = 0.2000-0.1243 0.2147 ( 4390 PWs) bands (ev): -13.5987 -13.5986 -13.2169 -13.2166 -11.0922 -11.0921 -9.4764 -9.4762 -9.1935 -9.1929 -9.1208 -9.1193 -3.6101 -3.6080 -3.5664 -3.5639 -2.3342 -2.3314 -1.0874 -1.0848 -0.4746 -0.4706 0.1097 0.1100 0.5012 0.5018 1.0279 1.0292 1.2860 1.2860 2.1928 2.1932 2.6335 2.6354 2.7408 2.7410 3.1094 3.1109 3.4281 3.4301 3.4448 3.4448 4.0869 4.0873 4.8030 4.8031 5.1197 5.1199 11.4813 11.4816 11.4867 11.4919 12.5269 12.5273 12.5467 12.5471 12.7904 12.7944 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 = 0.2000-0.1243 0.4293 ( 4384 PWs) bands (ev): -13.4634 -13.4631 -13.3175 -13.3172 -10.7218 -10.7215 -10.1290 -10.1286 -9.1286 -9.1281 -9.1031 -9.1026 -3.8868 -3.8858 -3.8834 -3.8823 -1.3000 -1.2963 -1.0498 -1.0496 -0.3684 -0.3636 0.2618 0.2625 0.8810 0.8814 1.0925 1.0929 1.2263 1.2275 1.5032 1.5042 2.6586 2.6594 2.6950 2.6975 3.2660 3.2670 3.3936 3.3943 3.5123 3.5125 3.8214 3.8216 4.9679 4.9680 5.0660 5.0664 11.2290 11.2301 11.2922 11.2931 12.0492 12.0583 12.2481 12.2556 12.5172 12.5190 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 0.1975-0.0000 ( 4391 PWs) bands (ev): -13.5618 -13.5618 -13.2122 -13.2121 -10.8918 -10.8915 -10.4438 -10.4429 -8.9073 -8.9008 -8.7510 -8.7428 -3.4432 -3.4417 -2.9296 -2.9273 -1.8860 -1.8832 -1.4363 -1.4267 -0.7509 -0.7464 -0.2045 -0.2028 0.4040 0.4081 0.8454 0.8536 1.5839 1.5873 1.7865 1.7877 2.4150 2.4154 2.5967 2.6032 3.0708 3.0777 3.2122 3.2187 3.5453 3.5538 4.0831 4.0844 4.5820 4.5853 4.9839 4.9878 11.9561 11.9604 12.1692 12.1753 12.5055 12.5158 12.6541 12.6577 13.3024 13.3037 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 0.1975 0.2147 ( 4385 PWs) bands (ev): -13.5190 -13.5189 -13.2354 -13.2352 -10.7622 -10.7621 -10.3287 -10.3280 -9.1848 -9.1797 -8.9663 -8.9597 -3.4234 -3.4214 -2.8327 -2.8303 -1.7912 -1.7904 -1.0784 -1.0740 -0.5457 -0.5404 -0.1675 -0.1630 0.3010 0.3023 0.5854 0.5887 1.5271 1.5283 1.8116 1.8127 2.2067 2.2079 2.6736 2.6774 3.1651 3.1678 3.3317 3.3337 3.4644 3.4656 4.0917 4.0925 4.5852 4.5875 4.9360 4.9389 11.8200 11.8224 11.8964 11.9003 12.1595 12.1622 12.7278 12.7320 13.2358 13.2382 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 0.1975 0.4293 ( 4388 PWs) bands (ev): -13.4157 -13.4155 -13.3068 -13.3066 -10.3883 -10.3875 -10.0317 -10.0312 -9.7387 -9.7366 -9.4539 -9.4505 -3.2502 -3.2481 -2.9435 -2.9417 -1.3847 -1.3809 -0.9443 -0.9407 -0.2549 -0.2499 0.0475 0.0502 0.4239 0.4336 0.7240 0.7316 1.1708 1.1776 1.4703 1.4751 2.2332 2.2347 2.5195 2.5226 3.1760 3.1768 3.2143 3.2170 3.6594 3.6626 3.9726 3.9730 4.6558 4.6569 4.8054 4.8063 11.6459 11.6541 12.0032 12.0110 12.2927 12.2939 12.6396 12.6444 12.7585 12.7610 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 0.4205-0.0000 ( 4382 PWs) bands (ev): -13.5003 -13.5002 -13.2055 -13.2055 -11.1807 -11.1806 -10.2537 -10.2525 -8.9163 -8.9098 -8.7742 -8.7659 -3.5275 -3.5260 -2.3450 -2.3434 -1.6632 -1.6582 -1.5390 -1.5353 -1.1743 -1.1696 -0.3637 -0.3574 0.3929 0.3957 1.0808 1.0915 1.2414 1.2507 2.1079 2.1102 2.2473 2.2493 2.5861 2.5931 2.9633 2.9666 3.3930 3.4039 3.5192 3.5278 3.9796 3.9816 4.5872 4.5893 4.8230 4.8288 12.0347 12.0478 12.3245 12.3313 12.6091 12.6158 12.7570 12.7622 13.5301 13.5367 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 0.4205 0.2147 ( 4380 PWs) bands (ev): -13.4647 -13.4646 -13.2256 -13.2255 -11.0266 -11.0264 -10.1535 -10.1527 -9.2333 -9.2283 -8.9667 -8.9601 -3.2946 -3.2935 -2.4736 -2.4706 -1.7620 -1.7590 -1.0796 -1.0758 -0.7448 -0.7395 -0.6663 -0.6610 0.4762 0.4814 0.9715 0.9747 1.1529 1.1578 1.9607 1.9610 2.2043 2.2055 2.5791 2.5804 3.1563 3.1583 3.3562 3.3616 3.5757 3.5778 4.0205 4.0220 4.5008 4.5031 4.7595 4.7648 11.7203 11.7313 11.9941 11.9963 12.3037 12.3068 12.9392 12.9415 13.4190 13.4226 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 0.4205 0.4293 ( 4392 PWs) bands (ev): -13.3784 -13.3783 -13.2867 -13.2866 -10.5838 -10.5827 -9.9642 -9.9624 -9.8050 -9.8042 -9.4035 -9.4000 -2.8655 -2.8643 -2.5492 -2.5478 -1.8121 -1.8106 -1.4267 -1.4261 -0.1964 -0.1937 0.2524 0.2605 0.5118 0.5164 0.8295 0.8362 0.9884 0.9896 1.6239 1.6320 2.0599 2.0638 2.4445 2.4479 3.2318 3.2325 3.3033 3.3049 3.7908 3.7917 4.0393 4.0413 4.3640 4.3654 4.5521 4.5561 11.8299 11.8351 11.9831 11.9943 12.3404 12.3435 12.7905 12.7950 12.9310 12.9343 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 0.6435-0.0000 ( 4380 PWs) bands (ev): -13.4146 -13.4146 -13.1940 -13.1940 -11.6052 -11.6051 -9.6887 -9.6859 -9.1059 -9.1025 -8.8206 -8.8128 -3.6038 -3.6031 -2.1766 -2.1723 -1.5166 -1.5163 -1.3923 -1.3882 -1.0707 -1.0598 -1.0591 -1.0576 0.4987 0.5109 0.6473 0.6510 1.8836 1.8844 1.9318 1.9382 2.3763 2.3858 2.6706 2.6829 2.8638 2.8711 3.2999 3.3004 3.4237 3.4241 4.3951 4.3984 4.4760 4.4810 4.8249 4.8286 11.8425 11.8464 12.2168 12.2172 12.4720 12.4741 12.7855 12.8007 13.2454 13.2458 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 0.6435 0.2147 ( 4394 PWs) bands (ev): -13.3888 -13.3887 -13.2099 -13.2099 -11.4385 -11.4383 -9.6133 -9.6112 -9.4763 -9.4737 -8.9072 -8.9008 -3.1589 -3.1586 -2.5650 -2.5610 -1.8278 -1.8262 -1.5754 -1.5754 -0.8533 -0.8503 -0.3607 -0.3514 0.7330 0.7395 0.7441 0.7481 1.7137 1.7158 1.9103 1.9117 2.3860 2.3895 2.5166 2.5178 2.8599 2.8681 3.2602 3.2613 3.5470 3.5494 4.3435 4.3458 4.4088 4.4131 4.6910 4.6934 11.7842 11.7912 12.0822 12.0829 12.4393 12.4497 12.5038 12.5042 13.4823 13.4842 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 0.6435 0.4293 ( 4404 PWs) bands (ev): -13.3256 -13.3256 -13.2570 -13.2570 -10.9582 -10.9575 -10.2386 -10.2372 -9.4056 -9.4055 -9.1343 -9.1311 -2.7594 -2.7575 -2.4607 -2.4602 -2.3641 -2.3631 -1.8293 -1.8290 -0.0932 -0.0926 0.4894 0.4954 0.8131 0.8135 0.9045 0.9059 1.1979 1.1998 1.6645 1.6759 2.1315 2.1337 2.4357 2.4368 3.1441 3.1484 3.2240 3.2249 3.7897 3.7941 4.1504 4.1539 4.3264 4.3279 4.4613 4.4613 11.4707 11.4732 11.9794 11.9824 12.1181 12.1254 12.5798 12.5901 12.9605 12.9623 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 = 0.4000-0.2486-0.0000 ( 4392 PWs) bands (ev): -13.4363 -13.4362 -13.1884 -13.1882 -11.6527 -11.6526 -9.2078 -9.2071 -9.1957 -9.1936 -9.0863 -9.0828 -3.6487 -3.6476 -2.3424 -2.3373 -2.1628 -2.1586 -1.2977 -1.2907 -0.8567 -0.8507 -0.3121 -0.3108 0.0738 0.0757 0.5720 0.5721 1.9877 1.9879 1.9915 1.9930 2.4030 2.4054 2.6249 2.6259 2.9977 2.9999 3.2455 3.2460 3.4889 3.4902 4.3245 4.3248 4.7436 4.7444 4.9456 4.9457 11.4966 11.5007 12.0140 12.0149 12.2036 12.2041 12.8279 12.8289 13.1453 13.1454 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 = 0.4000-0.2486 0.2147 ( 4387 PWs) bands (ev): -13.4064 -13.4062 -13.2061 -13.2058 -11.4925 -11.4924 -9.5524 -9.5523 -9.1822 -9.1819 -9.0970 -9.0962 -3.2499 -3.2488 -2.6788 -2.6757 -2.4393 -2.4368 -1.3730 -1.3695 -0.7122 -0.7087 0.1925 0.1930 0.4517 0.4525 0.6944 0.6960 1.8144 1.8155 2.1007 2.1009 2.4050 2.4074 2.5092 2.5111 2.7713 2.7731 3.2462 3.2467 3.5125 3.5129 4.2343 4.2346 4.7312 4.7316 4.7951 4.7953 11.6768 11.6821 12.1122 12.1123 12.2403 12.2440 12.7804 12.7835 12.9586 12.9601 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 = 0.4000-0.2486 0.4293 ( 4401 PWs) bands (ev): -13.3345 -13.3343 -13.2581 -13.2579 -11.0254 -11.0251 -10.3146 -10.3143 -9.1306 -9.1304 -9.0985 -9.0982 -3.1862 -3.1848 -3.1185 -3.1168 -1.9967 -1.9956 -1.5431 -1.5424 -0.1127 -0.1100 0.7060 0.7085 0.7540 0.7546 0.9428 0.9458 1.4102 1.4116 1.4443 1.4450 2.4373 2.4380 2.4978 2.4998 3.0064 3.0070 3.2126 3.2130 3.6689 3.6694 3.9689 3.9696 4.6681 4.6687 4.6843 4.6847 11.4089 11.4103 11.5012 11.5030 12.2160 12.2223 12.3475 12.3526 13.0251 13.0256 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 = 0.4000-0.0256-0.0000 ( 4377 PWs) bands (ev): -13.5311 -13.5309 -13.1980 -13.1978 -11.3497 -11.3497 -9.7668 -9.7641 -9.0787 -9.0752 -8.8064 -8.7988 -3.5674 -3.5656 -2.8715 -2.8676 -2.0438 -2.0397 -1.1941 -1.1856 -0.7672 -0.7626 -0.5422 -0.5394 0.3417 0.3435 0.8620 0.8739 1.5896 1.5957 2.2544 2.2551 2.3421 2.3471 2.5867 2.5956 2.9839 2.9926 3.3431 3.3520 3.5330 3.5422 4.2526 4.2546 4.6212 4.6248 4.9682 4.9709 11.5736 11.5786 11.8409 11.8422 12.3832 12.3883 12.8969 12.9098 13.2501 13.2509 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 = 0.4000-0.0256 0.2147 ( 4387 PWs) bands (ev): -13.4900 -13.4898 -13.2206 -13.2203 -11.2080 -11.2078 -9.7000 -9.6978 -9.4020 -9.3988 -8.8961 -8.8897 -3.4105 -3.4076 -2.9659 -2.9627 -2.0932 -2.0900 -1.1613 -1.1572 -0.7267 -0.7217 -0.0744 -0.0668 0.3982 0.4016 1.0836 1.0898 1.3806 1.3842 2.1525 2.1553 2.2407 2.2426 2.6456 2.6513 2.9900 2.9966 3.3429 3.3494 3.4794 3.4874 4.1587 4.1611 4.6456 4.6479 4.8900 4.8910 11.6602 11.6663 12.0489 12.0558 12.2030 12.2052 12.4919 12.4946 13.0108 13.0139 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 = 0.4000-0.0256 0.4293 ( 4396 PWs) bands (ev): -13.3918 -13.3916 -13.2889 -13.2887 -10.7892 -10.7885 -10.1458 -10.1443 -9.4260 -9.4250 -9.1355 -9.1321 -3.4066 -3.4032 -3.1780 -3.1747 -1.6230 -1.6195 -1.2888 -1.2867 -0.2472 -0.2426 0.4897 0.4926 0.7783 0.7821 0.8944 0.8953 1.1970 1.1999 1.3990 1.4062 2.3794 2.3810 2.6118 2.6141 3.1647 3.1668 3.2248 3.2262 3.6391 3.6425 3.9335 3.9347 4.6993 4.7012 4.7787 4.7802 11.3432 11.3456 11.7663 11.7677 12.1930 12.1995 12.4487 12.4580 12.8187 12.8205 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 6.7260 ev ! total energy = -193.22471603 Ry Harris-Foulkes estimate = -193.22471603 Ry estimated scf accuracy < 2.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -63.46732531 Ry hartree contribution = 58.99791225 Ry xc contribution = -64.06154925 Ry ewald contribution = -124.69375372 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file Si2N2O.save init_run : 8.18s CPU 19.48s WALL ( 1 calls) electrons : 223.95s CPU 229.72s WALL ( 1 calls) Called by init_run: wfcinit : 4.25s CPU 5.44s WALL ( 1 calls) potinit : 0.25s CPU 1.60s WALL ( 1 calls) Called by electrons: c_bands : 192.75s CPU 195.59s WALL ( 16 calls) sum_band : 25.22s CPU 25.74s WALL ( 16 calls) v_of_rho : 0.28s CPU 1.24s WALL ( 17 calls) v_h : 0.02s CPU 0.02s WALL ( 17 calls) v_xc : 0.26s CPU 0.84s WALL ( 17 calls) newd : 5.29s CPU 5.56s WALL ( 17 calls) mix_rho : 0.48s CPU 2.25s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.66s WALL ( 1287 calls) cegterg : 184.31s CPU 186.92s WALL ( 624 calls) Called by sum_band: sum_band:bec : 3.49s CPU 3.66s WALL ( 624 calls) addusdens : 1.57s CPU 1.58s WALL ( 16 calls) Called by *egterg: h_psi : 92.22s CPU 94.32s WALL ( 2566 calls) s_psi : 14.66s CPU 14.75s WALL ( 2566 calls) g_psi : 0.23s CPU 0.19s WALL ( 1903 calls) cdiaghg : 48.21s CPU 49.28s WALL ( 2527 calls) cegterg:over : 13.69s CPU 13.17s WALL ( 1903 calls) cegterg:upda : 2.55s CPU 3.27s WALL ( 1903 calls) cegterg:last : 1.23s CPU 1.45s WALL ( 624 calls) Called by h_psi: h_psi:vloc : 62.89s CPU 63.99s WALL ( 2566 calls) h_psi:vnl : 29.24s CPU 30.11s WALL ( 2566 calls) add_vuspsi : 11.16s CPU 11.98s WALL ( 2566 calls) General routines calbec : 24.45s CPU 24.31s WALL ( 3190 calls) fft : 0.62s CPU 1.61s WALL ( 511 calls) ffts : 0.06s CPU 0.06s WALL ( 132 calls) fftw : 69.25s CPU 70.73s WALL ( 467052 calls) interpolate : 0.16s CPU 0.19s WALL ( 132 calls) Parallel routines fft_scatter : 44.07s CPU 44.76s WALL ( 467695 calls) PWSCF : 4m 9.53s CPU 4m57.06s WALL This run was terminated on: 4:51:13 19Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=