Program PWSCF v.5.1.1 starts on 24Nov2015 at 17: 8:59 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 46 26 7 1604 701 111 Max 47 27 8 1607 717 116 Sum 2215 1291 379 77027 34033 5435 bravais-lattice index = 14 lattice parameter (alat) = 9.8013 a.u. unit-cell volume = 782.2100 (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)= 9.801258 celldm(2)= 1.000000 celldm(3)= 0.929510 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.448534 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.448534 0.893766 0.000000 ) a(3) = ( 0.000000 0.000000 0.929510 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.501847 -0.000000 ) b(2) = ( 0.000000 1.118861 -0.000000 ) b(3) = ( 0.000000 0.000000 1.075835 ) 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 ) ( 0.4647551 ) 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 0.2151671), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4303342), wk = 0.0160000 k( 4) = ( 0.0000000 0.2237723 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2237723 0.2151671), wk = 0.0320000 k( 6) = ( 0.0000000 0.2237723 0.4303342), wk = 0.0320000 k( 7) = ( 0.0000000 0.4475445 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4475445 0.2151671), wk = 0.0320000 k( 9) = ( 0.0000000 0.4475445 0.4303342), wk = 0.0320000 k( 10) = ( 0.2000000 0.1003695 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.1003695 0.2151671), wk = 0.0320000 k( 12) = ( 0.2000000 0.1003695 0.4303342), wk = 0.0320000 k( 13) = ( 0.2000000 0.3241417 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.3241417 0.2151671), wk = 0.0320000 k( 15) = ( 0.2000000 0.3241417 0.4303342), wk = 0.0320000 k( 16) = ( 0.2000000 0.5479140 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.5479140 0.2151671), wk = 0.0320000 k( 18) = ( 0.2000000 0.5479140 0.4303342), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3471751 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3471751 0.2151671), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3471751 0.4303342), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1234028 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1234028 0.2151671), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1234028 0.4303342), wk = 0.0320000 k( 25) = ( 0.4000000 0.2007389 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.2007389 0.2151671), wk = 0.0320000 k( 27) = ( 0.4000000 0.2007389 0.4303342), wk = 0.0320000 k( 28) = ( 0.4000000 0.4245112 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4245112 0.2151671), wk = 0.0320000 k( 30) = ( 0.4000000 0.4245112 0.4303342), wk = 0.0320000 k( 31) = ( 0.4000000 0.6482835 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.6482835 0.2151671), wk = 0.0320000 k( 33) = ( 0.4000000 0.6482835 0.4303342), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2468056 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2468056 0.2151671), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2468056 0.4303342), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0230333 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.0230333 0.2151671), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0230333 0.4303342), 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: 77027 G-vectors FFT dimensions: ( 60, 60, 54) Smooth grid: 34033 G-vectors FFT dimensions: ( 45, 45, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 188, 58) NL pseudopotentials 0.32 Mb ( 94, 220) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1607) G-vector shells 0.01 Mb ( 825) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.67 Mb ( 188, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.39 Mb ( 220, 2, 58) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 47.99776, renormalised to 48.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 43.2 secs per-process dynamical memory: 48.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 65.3 secs total energy = -192.96380890 Ry Harris-Foulkes estimate = -194.09271809 Ry estimated scf accuracy < 2.87575554 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.99E-03, avg # of iterations = 2.0 total cpu time spent up to now is 75.9 secs total energy = -193.08992482 Ry Harris-Foulkes estimate = -193.23190293 Ry estimated scf accuracy < 0.35660518 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.43E-04, avg # of iterations = 4.7 total cpu time spent up to now is 94.0 secs total energy = -193.22540779 Ry Harris-Foulkes estimate = -193.24504392 Ry estimated scf accuracy < 0.09384117 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 2.1 total cpu time spent up to now is 103.9 secs total energy = -193.20678702 Ry Harris-Foulkes estimate = -193.22787999 Ry estimated scf accuracy < 0.04733923 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.86E-05, avg # of iterations = 4.7 total cpu time spent up to now is 123.7 secs total energy = -193.21890464 Ry Harris-Foulkes estimate = -193.25933680 Ry estimated scf accuracy < 0.11201312 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.86E-05, avg # of iterations = 3.6 total cpu time spent up to now is 136.2 secs total energy = -193.22607961 Ry Harris-Foulkes estimate = -193.22897329 Ry estimated scf accuracy < 0.01201750 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.50E-05, avg # of iterations = 2.9 total cpu time spent up to now is 148.0 secs total energy = -193.22757108 Ry Harris-Foulkes estimate = -193.22815570 Ry estimated scf accuracy < 0.00248630 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.18E-06, avg # of iterations = 4.3 total cpu time spent up to now is 162.2 secs total energy = -193.22779567 Ry Harris-Foulkes estimate = -193.22796222 Ry estimated scf accuracy < 0.00039691 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.27E-07, avg # of iterations = 3.2 total cpu time spent up to now is 175.2 secs total energy = -193.22790630 Ry Harris-Foulkes estimate = -193.22790463 Ry estimated scf accuracy < 0.00000308 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.41E-09, avg # of iterations = 4.1 total cpu time spent up to now is 194.3 secs total energy = -193.22791806 Ry Harris-Foulkes estimate = -193.22792142 Ry estimated scf accuracy < 0.00001391 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.41E-09, avg # of iterations = 3.3 total cpu time spent up to now is 205.7 secs total energy = -193.22791622 Ry Harris-Foulkes estimate = -193.22791848 Ry estimated scf accuracy < 0.00000542 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.41E-09, avg # of iterations = 3.0 total cpu time spent up to now is 220.3 secs total energy = -193.22791766 Ry Harris-Foulkes estimate = -193.22791767 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.40E-11, avg # of iterations = 2.1 total cpu time spent up to now is 230.7 secs total energy = -193.22791767 Ry Harris-Foulkes estimate = -193.22791767 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.41E-11, avg # of iterations = 1.0 total cpu time spent up to now is 239.7 secs total energy = -193.22791766 Ry Harris-Foulkes estimate = -193.22791767 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.45E-11, avg # of iterations = 3.0 total cpu time spent up to now is 252.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4271 PWs) bands (ev): -13.6012 -13.6012 -13.0009 -13.0009 -10.7088 -10.7088 -9.0777 -9.0777 -8.8109 -8.8109 -8.7759 -8.7759 -3.2990 -3.2990 -3.1486 -3.1486 -2.8396 -2.8396 -0.5656 -0.5656 -0.0064 -0.0064 0.1027 0.1027 0.4473 0.4473 1.1857 1.1857 1.6169 1.6169 2.3237 2.3237 2.8191 2.8191 3.5299 3.5299 3.6976 3.6976 3.9111 3.9111 4.0072 4.0072 4.5709 4.5709 4.7463 4.7463 5.5668 5.5668 10.9595 10.9595 12.1743 12.1743 12.3486 12.3486 13.0876 13.0876 13.8751 13.8751 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 0.2152 ( 4254 PWs) bands (ev): -13.5333 -13.5333 -13.0464 -13.0464 -10.6039 -10.6039 -9.0986 -9.0986 -9.0172 -9.0172 -8.7956 -8.7956 -3.5095 -3.5095 -3.4613 -3.4613 -2.2230 -2.2230 -0.6072 -0.6072 0.0746 0.0746 0.0843 0.0843 0.8986 0.8986 1.3622 1.3622 1.6350 1.6350 2.1014 2.1014 2.8405 2.8405 3.4028 3.4028 3.6070 3.6070 3.7522 3.7522 3.9588 3.9588 4.4806 4.4806 4.9196 4.9196 5.5501 5.5501 11.4507 11.4507 12.3114 12.3114 12.6811 12.6811 13.0475 13.0475 13.1112 13.1112 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 0.4303 ( 4228 PWs) bands (ev): -13.3647 -13.3647 -13.1779 -13.1779 -10.2781 -10.2781 -9.7327 -9.7327 -8.8868 -8.8868 -8.7982 -8.7982 -3.8549 -3.8549 -3.8442 -3.8442 -0.7826 -0.7826 -0.4749 -0.4749 -0.1801 -0.1801 0.2600 0.2600 0.9257 0.9257 1.1494 1.1494 1.7646 1.7646 2.1021 2.1021 2.7707 2.7707 2.8206 2.8206 3.7361 3.7361 3.8684 3.8684 4.0040 4.0040 4.2999 4.2999 5.2739 5.2739 5.5080 5.5080 11.7629 11.7629 11.9127 11.9127 12.2777 12.2777 12.3170 12.3170 12.9090 12.9090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2238-0.0000 ( 4249 PWs) bands (ev): -13.5319 -13.5319 -13.0080 -13.0078 -10.7052 -10.7048 -9.6485 -9.6456 -8.7276 -8.7240 -8.4761 -8.4681 -3.4221 -3.4205 -2.8574 -2.8559 -2.3813 -2.3794 -0.7322 -0.7233 -0.1145 -0.1103 0.0047 0.0053 0.4899 0.4930 1.5404 1.5475 1.5917 1.6031 2.1679 2.1758 2.7984 2.8055 3.2893 3.2946 3.4807 3.4862 3.7200 3.7327 3.8526 3.8675 4.5617 4.5630 4.7879 4.7899 5.4574 5.4608 11.4658 11.4668 12.1280 12.1325 12.6444 12.6492 13.2110 13.2154 13.6343 13.6358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2238 0.2152 ( 4253 PWs) bands (ev): -13.4711 -13.4710 -13.0465 -13.0463 -10.5931 -10.5929 -9.5405 -9.5383 -9.0428 -9.0400 -8.5768 -8.5701 -3.5662 -3.5641 -2.8679 -2.8656 -2.0819 -2.0809 -0.5940 -0.5905 -0.0748 -0.0704 0.2202 0.2223 0.6016 0.6066 1.2515 1.2545 1.8725 1.8778 2.0492 2.0511 2.8035 2.8080 3.1444 3.1483 3.4099 3.4146 3.7141 3.7202 3.8493 3.8567 4.4643 4.4657 4.9127 4.9148 5.4364 5.4388 11.8672 11.8672 12.2355 12.2403 12.5376 12.5394 12.9378 12.9414 13.1433 13.1468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2238 0.4303 ( 4260 PWs) bands (ev): -13.3218 -13.3216 -13.1591 -13.1589 -10.2504 -10.2500 -9.6939 -9.6925 -9.2286 -9.2277 -8.8619 -8.8586 -3.6298 -3.6279 -3.3243 -3.3225 -0.8619 -0.8578 -0.4436 -0.4416 -0.0822 -0.0791 0.2878 0.2891 0.7570 0.7584 1.2133 1.2208 1.5031 1.5076 2.0517 2.0531 2.7161 2.7201 2.8448 2.8514 3.5459 3.5505 3.6724 3.6791 3.9905 3.9955 4.2696 4.2716 5.1803 5.1819 5.3780 5.3784 11.7814 11.7840 12.1775 12.1802 12.3712 12.3761 12.6279 12.6320 12.9044 12.9049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4475-0.0000 ( 4267 PWs) bands (ev): -13.3944 -13.3944 -13.0383 -13.0381 -10.6571 -10.6566 -10.1957 -10.1944 -8.5860 -8.5792 -8.4312 -8.4226 -3.1500 -3.1487 -2.6302 -2.6283 -1.6330 -1.6312 -1.2162 -1.2070 -0.3898 -0.3856 0.2255 0.2269 0.8225 0.8272 1.2822 1.2920 1.7502 1.7521 1.9756 1.9779 2.7104 2.7113 2.8505 2.8556 3.2837 3.2915 3.4822 3.4890 3.7779 3.7871 4.4173 4.4184 4.8708 4.8733 5.2648 5.2680 12.4036 12.4089 12.5612 12.5659 12.7512 12.7610 13.1595 13.1639 13.8204 13.8226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4475 0.2152 ( 4257 PWs) bands (ev): -13.3500 -13.3499 -13.0611 -13.0609 -10.5229 -10.5225 -10.0777 -10.0767 -8.8801 -8.8749 -8.6597 -8.6529 -3.1190 -3.1171 -2.4955 -2.4933 -1.5556 -1.5552 -0.8353 -0.8312 -0.1844 -0.1795 0.2349 0.2386 0.6793 0.6806 0.9665 0.9692 1.7131 1.7144 2.0387 2.0403 2.4775 2.4786 2.9430 2.9469 3.3762 3.3797 3.6335 3.6370 3.7030 3.7067 4.4239 4.4248 4.8919 4.8938 5.2270 5.2296 12.2231 12.2258 12.3399 12.3418 12.6241 12.6251 13.1122 13.1172 13.6574 13.6586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4475 0.4303 ( 4255 PWs) bands (ev): -13.2435 -13.2433 -13.1327 -13.1325 -10.1351 -10.1346 -9.7690 -9.7685 -9.4646 -9.4626 -9.1725 -9.1692 -2.9274 -2.9254 -2.5944 -2.5927 -1.1029 -1.0993 -0.6168 -0.6129 0.0742 0.0785 0.3791 0.3818 0.7405 0.7495 1.0338 1.0412 1.4006 1.4073 1.7373 1.7422 2.4831 2.4844 2.7880 2.7915 3.4147 3.4158 3.4594 3.4629 3.9736 3.9765 4.2979 4.2986 4.9819 4.9830 5.1187 5.1195 12.1722 12.1785 12.3797 12.3844 12.7664 12.7696 13.0563 13.0621 13.2691 13.2714 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 0.1004-0.0000 ( 4249 PWs) bands (ev): -13.5319 -13.5319 -13.0080 -13.0078 -10.7052 -10.7048 -9.6485 -9.6456 -8.7276 -8.7240 -8.4761 -8.4681 -3.4221 -3.4205 -2.8574 -2.8559 -2.3813 -2.3794 -0.7322 -0.7233 -0.1145 -0.1103 0.0047 0.0053 0.4899 0.4930 1.5404 1.5475 1.5917 1.6031 2.1679 2.1758 2.7984 2.8055 3.2893 3.2946 3.4807 3.4862 3.7200 3.7327 3.8526 3.8675 4.5617 4.5630 4.7879 4.7899 5.4574 5.4608 11.4658 11.4668 12.1280 12.1325 12.6444 12.6492 13.2110 13.2154 13.6342 13.6358 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 0.1004 0.2152 ( 4253 PWs) bands (ev): -13.4711 -13.4710 -13.0465 -13.0463 -10.5931 -10.5929 -9.5405 -9.5383 -9.0428 -9.0400 -8.5768 -8.5701 -3.5662 -3.5641 -2.8679 -2.8656 -2.0819 -2.0809 -0.5940 -0.5905 -0.0748 -0.0704 0.2202 0.2223 0.6016 0.6066 1.2515 1.2545 1.8725 1.8778 2.0492 2.0511 2.8035 2.8080 3.1444 3.1483 3.4099 3.4146 3.7141 3.7202 3.8493 3.8567 4.4643 4.4657 4.9127 4.9148 5.4364 5.4388 11.8672 11.8672 12.2355 12.2403 12.5376 12.5394 12.9378 12.9414 13.1433 13.1468 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 0.1004 0.4303 ( 4260 PWs) bands (ev): -13.3218 -13.3216 -13.1591 -13.1589 -10.2504 -10.2500 -9.6939 -9.6925 -9.2286 -9.2277 -8.8619 -8.8586 -3.6298 -3.6279 -3.3243 -3.3225 -0.8619 -0.8578 -0.4436 -0.4416 -0.0822 -0.0791 0.2878 0.2891 0.7570 0.7584 1.2133 1.2208 1.5031 1.5076 2.0517 2.0531 2.7161 2.7201 2.8448 2.8514 3.5459 3.5505 3.6724 3.6791 3.9905 3.9955 4.2696 4.2716 5.1803 5.1819 5.3780 5.3784 11.7814 11.7840 12.1775 12.1802 12.3712 12.3761 12.6279 12.6320 12.9044 12.9049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3241-0.0000 ( 4245 PWs) bands (ev): -13.4472 -13.4470 -13.0151 -13.0151 -10.4041 -10.4028 -10.3857 -10.3848 -8.5902 -8.5834 -8.4144 -8.4057 -3.4038 -3.4019 -2.3316 -2.3271 -1.9228 -1.9192 -1.0929 -1.0837 -0.5695 -0.5615 0.4206 0.4216 0.9729 0.9838 0.9919 0.9981 1.5930 1.6045 2.3000 2.3131 2.6834 2.6976 2.8850 2.8921 3.2247 3.2346 3.7096 3.7192 3.8758 3.8759 4.3832 4.3854 4.6827 4.6843 5.3487 5.3551 12.1025 12.1059 12.3392 12.3467 12.8873 12.8951 13.3562 13.3580 13.6769 13.6778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3241 0.2152 ( 4258 PWs) bands (ev): -13.3963 -13.3962 -13.0464 -13.0463 -10.2790 -10.2785 -10.2543 -10.2535 -8.8648 -8.8596 -8.6619 -8.6550 -3.3704 -3.3691 -2.1419 -2.1395 -1.9212 -1.9199 -0.6627 -0.6568 -0.3624 -0.3529 0.5290 0.5314 0.5628 0.5665 0.8100 0.8131 1.5830 1.5853 2.3971 2.4028 2.4724 2.4766 2.8923 2.8985 3.3500 3.3559 3.6954 3.6957 3.9437 3.9440 4.5029 4.5050 4.5891 4.5902 5.3150 5.3204 12.1259 12.1265 12.2179 12.2246 12.4669 12.4718 13.3352 13.3361 13.4650 13.4672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3241 0.4303 ( 4262 PWs) bands (ev): -13.2723 -13.2721 -13.1383 -13.1382 -9.9547 -9.9542 -9.8325 -9.8318 -9.4351 -9.4325 -9.2345 -9.2311 -3.1174 -3.1170 -2.6326 -2.6317 -1.0782 -1.0744 -0.2681 -0.2659 -0.0693 -0.0689 0.3278 0.3288 0.3619 0.3732 1.1483 1.1557 1.3364 1.3451 2.1470 2.1510 2.3651 2.3710 2.6742 2.6814 3.4956 3.4991 3.6301 3.6362 4.0958 4.0961 4.3466 4.3469 4.8108 4.8115 5.1420 5.1443 12.1017 12.1101 12.1379 12.1385 12.6810 12.6811 13.0534 13.0628 13.1580 13.1625 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 0.5479-0.0000 ( 4252 PWs) bands (ev): -13.3308 -13.3307 -13.0322 -13.0322 -10.9500 -10.9495 -10.0068 -10.0049 -8.5867 -8.5800 -8.4619 -8.4533 -3.2589 -3.2574 -2.0344 -2.0324 -1.4165 -1.4107 -1.2709 -1.2690 -0.8403 -0.8360 0.1177 0.1242 0.8181 0.8202 1.2453 1.2570 1.6895 1.6995 2.3695 2.3791 2.4429 2.4471 2.8120 2.8197 3.1475 3.1502 3.5606 3.5706 3.8381 3.8427 4.3331 4.3341 4.8826 4.8841 5.1067 5.1115 12.4434 12.4553 12.6952 12.6999 12.9897 12.9914 13.2178 13.2239 14.0663 14.0713 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 0.5479 0.2152 ( 4254 PWs) bands (ev): -13.2940 -13.2938 -13.0518 -13.0517 -10.7904 -10.7902 -9.9040 -9.9026 -8.9222 -8.9170 -8.6671 -8.6603 -3.0079 -3.0069 -2.1449 -2.1416 -1.4504 -1.4471 -0.8523 -0.8487 -0.4007 -0.3935 -0.2815 -0.2788 0.8948 0.8995 1.3162 1.3198 1.4079 1.4115 2.1888 2.1896 2.4434 2.4451 2.8295 2.8309 3.3635 3.3675 3.5433 3.5497 3.8938 3.8954 4.3665 4.3678 4.8109 4.8131 5.0523 5.0571 12.1616 12.1706 12.3963 12.3985 12.7218 12.7244 13.3837 13.3853 13.8815 13.8839 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 0.5479 0.4303 ( 4249 PWs) bands (ev): -13.2053 -13.2052 -13.1125 -13.1124 -10.3315 -10.3307 -9.6929 -9.6912 -9.5396 -9.5384 -9.1273 -9.1240 -2.5489 -2.5478 -2.1974 -2.1959 -1.4916 -1.4901 -1.0647 -1.0639 0.0782 0.0806 0.5191 0.5278 0.8439 0.8495 1.1245 1.1261 1.3074 1.3152 1.9176 1.9255 2.2891 2.2937 2.6849 2.6887 3.4616 3.4626 3.5405 3.5430 4.1079 4.1090 4.3642 4.3659 4.6894 4.6905 4.8620 4.8655 12.2557 12.2586 12.4907 12.4994 12.7934 12.7955 13.1426 13.1454 13.4035 13.4091 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 ( 4240 PWs) bands (ev): -13.3655 -13.3655 -13.0210 -13.0207 -11.1214 -11.1212 -9.5163 -9.5130 -8.7524 -8.7489 -8.4956 -8.4876 -3.3327 -3.3312 -2.4432 -2.4395 -1.7457 -1.7414 -0.9230 -0.9133 -0.3648 -0.3599 -0.3053 -0.3036 0.6750 0.6761 1.1230 1.1343 2.0177 2.0246 2.4792 2.4856 2.5498 2.5514 2.7920 2.8003 3.2280 3.2355 3.6236 3.6382 3.7356 3.7503 4.5937 4.5962 4.9068 4.9099 5.2640 5.2666 12.0603 12.0663 12.3498 12.3531 12.7725 12.7810 13.3487 13.3512 13.7256 13.7284 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 0.2152 ( 4250 PWs) bands (ev): -13.3226 -13.3225 -13.0439 -13.0436 -10.9749 -10.9748 -9.4419 -9.4392 -9.1002 -9.0971 -8.5943 -8.5876 -3.1191 -3.1165 -2.5600 -2.5568 -1.8256 -1.8225 -0.8202 -0.8159 -0.4065 -0.4023 0.1704 0.1770 0.7248 0.7277 1.3647 1.3705 1.7593 1.7616 2.3210 2.3241 2.4992 2.5015 2.8834 2.8890 3.2306 3.2362 3.6239 3.6302 3.7342 3.7425 4.4831 4.4855 4.9503 4.9525 5.1924 5.1935 12.1604 12.1666 12.5370 12.5397 12.6683 12.6731 12.9524 12.9539 13.4420 13.4439 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 0.4303 ( 4260 PWs) bands (ev): -13.2203 -13.2201 -13.1139 -13.1136 -10.5416 -10.5411 -9.8729 -9.8714 -9.1620 -9.1610 -8.8528 -8.8495 -3.0647 -3.0616 -2.7995 -2.7964 -1.3217 -1.3184 -0.9402 -0.9379 0.0102 0.0141 0.8100 0.8135 1.0254 1.0289 1.1724 1.1734 1.4799 1.4830 1.6516 1.6587 2.6344 2.6366 2.8878 2.8905 3.4159 3.4177 3.4781 3.4796 3.9302 3.9340 4.2403 4.2416 5.0178 5.0196 5.0932 5.0947 11.9120 11.9142 12.3058 12.3069 12.7212 12.7269 12.9702 12.9765 13.2491 13.2512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1234-0.0000 ( 4236 PWs) bands (ev): -13.4926 -13.4925 -13.0042 -13.0038 -10.9815 -10.9813 -9.0480 -9.0472 -8.8682 -8.8655 -8.7168 -8.7123 -3.3620 -3.3606 -2.8366 -2.8334 -2.4009 -2.3974 -0.6874 -0.6833 -0.1314 -0.1300 0.1797 0.1813 0.2873 0.2876 0.9852 0.9863 1.8746 1.8747 2.5394 2.5410 2.7525 2.7540 3.0897 3.0919 3.4560 3.4561 3.8023 3.8025 3.8634 3.8636 4.5687 4.5692 4.9341 4.9348 5.4590 5.4591 11.5642 11.5649 11.7867 11.7928 12.8447 12.8480 13.0895 13.0902 13.6870 13.6895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1234 0.2152 ( 4254 PWs) bands (ev): -13.4346 -13.4345 -13.0393 -13.0389 -10.8554 -10.8553 -9.1689 -9.1689 -8.9971 -8.9965 -8.7609 -8.7592 -3.3326 -3.3307 -3.0846 -3.0821 -2.1465 -2.1441 -0.7402 -0.7376 -0.1298 -0.1273 0.3625 0.3627 0.6504 0.6510 1.4158 1.4172 1.6354 1.6357 2.3123 2.3134 2.8313 2.8337 3.0141 3.0143 3.4529 3.4555 3.6682 3.6699 3.8215 3.8218 4.3990 4.3992 5.0731 5.0733 5.3971 5.3973 11.9955 11.9955 12.0567 12.0630 12.8938 12.8946 12.9836 12.9862 13.2485 13.2512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1234 0.4303 ( 4273 PWs) bands (ev): -13.2938 -13.2935 -13.1427 -13.1423 -10.4733 -10.4731 -9.8576 -9.8572 -8.8831 -8.8826 -8.7919 -8.7912 -3.5608 -3.5592 -3.4797 -3.4779 -1.0358 -1.0329 -0.7109 -0.7106 -0.0847 -0.0811 0.5383 0.5389 1.1578 1.1582 1.2758 1.2760 1.4764 1.4773 1.8031 1.8033 2.9085 2.9106 2.9163 2.9201 3.5910 3.5926 3.7273 3.7283 3.8146 3.8148 4.1257 4.1263 5.2630 5.2630 5.3543 5.3547 11.8205 11.8222 11.8918 11.8934 12.6008 12.6080 12.7977 12.8035 13.0495 13.0503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2007-0.0000 ( 4267 PWs) bands (ev): -13.3944 -13.3944 -13.0383 -13.0381 -10.6571 -10.6566 -10.1957 -10.1944 -8.5860 -8.5792 -8.4312 -8.4226 -3.1500 -3.1487 -2.6302 -2.6283 -1.6330 -1.6312 -1.2162 -1.2070 -0.3898 -0.3856 0.2255 0.2269 0.8225 0.8272 1.2822 1.2920 1.7502 1.7521 1.9756 1.9779 2.7104 2.7113 2.8505 2.8556 3.2837 3.2915 3.4822 3.4890 3.7779 3.7871 4.4173 4.4184 4.8708 4.8733 5.2648 5.2680 12.4036 12.4089 12.5612 12.5659 12.7512 12.7610 13.1595 13.1639 13.8204 13.8226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2007 0.2152 ( 4257 PWs) bands (ev): -13.3500 -13.3499 -13.0611 -13.0609 -10.5229 -10.5225 -10.0777 -10.0767 -8.8801 -8.8749 -8.6597 -8.6529 -3.1190 -3.1171 -2.4955 -2.4933 -1.5556 -1.5552 -0.8353 -0.8312 -0.1844 -0.1795 0.2349 0.2386 0.6793 0.6806 0.9665 0.9692 1.7131 1.7144 2.0387 2.0403 2.4775 2.4786 2.9430 2.9469 3.3762 3.3797 3.6335 3.6370 3.7030 3.7067 4.4239 4.4248 4.8919 4.8938 5.2270 5.2296 12.2231 12.2258 12.3399 12.3418 12.6241 12.6251 13.1122 13.1172 13.6574 13.6586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2007 0.4303 ( 4255 PWs) bands (ev): -13.2435 -13.2433 -13.1327 -13.1325 -10.1351 -10.1346 -9.7690 -9.7685 -9.4646 -9.4626 -9.1725 -9.1692 -2.9274 -2.9254 -2.5944 -2.5927 -1.1029 -1.0993 -0.6168 -0.6129 0.0742 0.0785 0.3791 0.3818 0.7405 0.7495 1.0338 1.0412 1.4006 1.4073 1.7373 1.7422 2.4831 2.4844 2.7880 2.7915 3.4147 3.4158 3.4594 3.4629 3.9736 3.9765 4.2979 4.2986 4.9819 4.9830 5.1187 5.1195 12.1722 12.1785 12.3797 12.3844 12.7664 12.7696 13.0563 13.0621 13.2691 13.2714 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 0.4245-0.0000 ( 4252 PWs) bands (ev): -13.3308 -13.3307 -13.0322 -13.0322 -10.9500 -10.9495 -10.0068 -10.0049 -8.5867 -8.5800 -8.4619 -8.4533 -3.2589 -3.2574 -2.0344 -2.0324 -1.4165 -1.4107 -1.2709 -1.2690 -0.8403 -0.8360 0.1177 0.1242 0.8181 0.8202 1.2453 1.2570 1.6895 1.6995 2.3695 2.3791 2.4429 2.4471 2.8120 2.8197 3.1475 3.1502 3.5606 3.5706 3.8381 3.8427 4.3331 4.3341 4.8826 4.8841 5.1067 5.1115 12.4434 12.4553 12.6952 12.6999 12.9897 12.9914 13.2178 13.2239 14.0662 14.0713 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 0.4245 0.2152 ( 4254 PWs) bands (ev): -13.2940 -13.2938 -13.0518 -13.0517 -10.7904 -10.7902 -9.9040 -9.9026 -8.9222 -8.9170 -8.6671 -8.6603 -3.0079 -3.0069 -2.1449 -2.1416 -1.4504 -1.4471 -0.8523 -0.8487 -0.4007 -0.3935 -0.2815 -0.2788 0.8948 0.8995 1.3162 1.3198 1.4079 1.4115 2.1888 2.1896 2.4434 2.4451 2.8295 2.8309 3.3635 3.3675 3.5433 3.5497 3.8938 3.8954 4.3665 4.3678 4.8109 4.8131 5.0523 5.0571 12.1616 12.1706 12.3963 12.3985 12.7218 12.7244 13.3837 13.3853 13.8815 13.8839 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 0.4245 0.4303 ( 4249 PWs) bands (ev): -13.2053 -13.2052 -13.1125 -13.1124 -10.3315 -10.3307 -9.6929 -9.6912 -9.5396 -9.5384 -9.1273 -9.1240 -2.5489 -2.5478 -2.1974 -2.1959 -1.4916 -1.4901 -1.0647 -1.0639 0.0782 0.0806 0.5191 0.5278 0.8439 0.8495 1.1245 1.1261 1.3074 1.3152 1.9176 1.9255 2.2891 2.2937 2.6849 2.6887 3.4616 3.4626 3.5405 3.5430 4.1079 4.1090 4.3642 4.3659 4.6894 4.6905 4.8620 4.8655 12.2557 12.2586 12.4907 12.4994 12.7934 12.7955 13.1426 13.1454 13.4035 13.4091 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 0.6483-0.0000 ( 4234 PWs) bands (ev): -13.2462 -13.2461 -13.0175 -13.0175 -11.3823 -11.3822 -9.4425 -9.4391 -8.7723 -8.7688 -8.5137 -8.5055 -3.3700 -3.3691 -1.7485 -1.7443 -1.1220 -1.1215 -0.9718 -0.9621 -0.8501 -0.8452 -0.8180 -0.8152 0.6824 0.6943 1.0518 1.0549 2.1578 2.1596 2.4374 2.4473 2.5546 2.5640 2.8658 2.8751 2.9733 2.9853 3.5088 3.5200 3.6152 3.6232 4.7354 4.7402 4.7867 4.7901 5.1585 5.1623 12.4123 12.4188 12.5403 12.5405 13.0033 13.0054 13.5378 13.5458 13.6467 13.6494 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 0.6483 0.2152 ( 4256 PWs) bands (ev): -13.2190 -13.2189 -13.0336 -13.0336 -11.2100 -11.2100 -9.3638 -9.3611 -9.1656 -9.1629 -8.6091 -8.6024 -2.8941 -2.8939 -2.2065 -2.2026 -1.3906 -1.3898 -1.1891 -1.1888 -0.6142 -0.6112 -0.1382 -0.1293 0.9461 0.9521 1.1535 1.1572 2.1499 2.1511 2.1537 2.1555 2.5822 2.5855 2.7086 2.7102 3.0826 3.0883 3.4564 3.4607 3.7602 3.7637 4.6853 4.6894 4.7268 4.7292 5.0311 5.0338 12.3259 12.3341 12.4605 12.4610 12.9320 12.9332 13.0512 13.0584 13.9597 13.9614 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 0.6483 0.4303 ( 4267 PWs) bands (ev): -13.1528 -13.1527 -13.0817 -13.0817 -10.7129 -10.7124 -9.9651 -9.9636 -9.1453 -9.1448 -8.8556 -8.8525 -2.4008 -2.3994 -2.0743 -2.0741 -2.0425 -2.0417 -1.4678 -1.4677 0.1365 0.1370 0.7233 0.7292 1.0280 1.0287 1.2167 1.2210 1.5733 1.5776 2.0501 2.0602 2.3308 2.3333 2.6440 2.6454 3.4033 3.4059 3.4331 3.4335 4.0279 4.0314 4.4325 4.4353 4.6851 4.6864 4.8058 4.8060 12.0052 12.0071 12.4963 12.4988 12.6527 12.6598 13.1553 13.1633 13.3072 13.3088 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 = 0.4000-0.2468-0.0000 ( 4214 PWs) bands (ev): -13.2708 -13.2708 -13.0092 -13.0090 -11.4307 -11.4307 -9.0227 -9.0223 -8.8572 -8.8552 -8.7235 -8.7203 -3.4256 -3.4247 -1.8518 -1.8473 -1.7871 -1.7810 -0.9053 -0.8975 -0.5640 -0.5579 -0.2538 -0.2521 0.3983 0.3998 0.9074 0.9077 2.2687 2.2689 2.4186 2.4216 2.6688 2.6732 2.8001 2.8019 3.1150 3.1178 3.4932 3.4941 3.6605 3.6613 4.5944 4.5945 5.0726 5.0734 5.3144 5.3145 12.0864 12.0917 12.6866 12.6874 12.6903 12.6909 13.2848 13.2850 13.5544 13.5547 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 = 0.4000-0.2468 0.2152 ( 4257 PWs) bands (ev): -13.2390 -13.2389 -13.0276 -13.0273 -11.2652 -11.2652 -9.2428 -9.2427 -8.9826 -8.9823 -8.7473 -8.7464 -2.9834 -2.9826 -2.1780 -2.1747 -2.1590 -2.1563 -0.9953 -0.9917 -0.4389 -0.4362 0.3252 0.3257 0.7793 0.7804 1.0380 1.0399 2.2304 2.2320 2.3723 2.3724 2.6234 2.6255 2.6575 2.6609 2.9962 2.9987 3.4755 3.4764 3.7139 3.7143 4.5185 4.5187 5.0595 5.0599 5.1597 5.1598 12.2619 12.2685 12.7399 12.7407 12.7635 12.7687 13.1820 13.1838 13.4580 13.4587 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 = 0.4000-0.2468 0.4303 ( 4262 PWs) bands (ev): -13.1627 -13.1626 -13.0821 -13.0819 -10.7818 -10.7816 -10.0430 -10.0426 -8.8881 -8.8878 -8.7972 -8.7968 -2.8486 -2.8474 -2.7046 -2.7030 -1.6794 -1.6784 -1.1813 -1.1805 0.1200 0.1223 0.9581 0.9591 0.9949 0.9972 1.2259 1.2285 1.6435 1.6443 1.8428 1.8436 2.6888 2.6902 2.7300 2.7330 3.2821 3.2830 3.4310 3.4317 3.8925 3.8930 4.2478 4.2486 5.0100 5.0106 5.0173 5.0176 12.0062 12.0081 12.0132 12.0144 12.8922 12.8982 12.9580 12.9623 13.4639 13.4647 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 = 0.4000-0.0230-0.0000 ( 4240 PWs) bands (ev): -13.3655 -13.3655 -13.0210 -13.0207 -11.1214 -11.1212 -9.5163 -9.5130 -8.7524 -8.7489 -8.4956 -8.4876 -3.3327 -3.3312 -2.4432 -2.4395 -1.7457 -1.7414 -0.9230 -0.9133 -0.3648 -0.3599 -0.3053 -0.3036 0.6750 0.6761 1.1230 1.1343 2.0177 2.0246 2.4792 2.4856 2.5498 2.5514 2.7920 2.8003 3.2280 3.2355 3.6236 3.6382 3.7356 3.7503 4.5937 4.5962 4.9068 4.9099 5.2640 5.2666 12.0603 12.0663 12.3498 12.3531 12.7725 12.7810 13.3487 13.3512 13.7256 13.7283 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 = 0.4000-0.0230 0.2152 ( 4250 PWs) bands (ev): -13.3226 -13.3225 -13.0439 -13.0436 -10.9749 -10.9748 -9.4419 -9.4392 -9.1002 -9.0971 -8.5943 -8.5876 -3.1191 -3.1165 -2.5600 -2.5568 -1.8256 -1.8225 -0.8202 -0.8159 -0.4065 -0.4023 0.1704 0.1770 0.7248 0.7277 1.3647 1.3705 1.7593 1.7616 2.3210 2.3241 2.4992 2.5015 2.8834 2.8890 3.2306 3.2362 3.6239 3.6302 3.7342 3.7425 4.4831 4.4855 4.9503 4.9525 5.1924 5.1935 12.1604 12.1666 12.5370 12.5397 12.6683 12.6731 12.9524 12.9539 13.4420 13.4439 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 = 0.4000-0.0230 0.4303 ( 4260 PWs) bands (ev): -13.2203 -13.2201 -13.1139 -13.1136 -10.5416 -10.5411 -9.8729 -9.8714 -9.1620 -9.1610 -8.8528 -8.8495 -3.0647 -3.0616 -2.7995 -2.7964 -1.3217 -1.3184 -0.9402 -0.9379 0.0102 0.0141 0.8100 0.8135 1.0254 1.0289 1.1724 1.1734 1.4799 1.4830 1.6516 1.6587 2.6344 2.6366 2.8878 2.8905 3.4159 3.4177 3.4781 3.4796 3.9302 3.9340 4.2403 4.2416 5.0178 5.0196 5.0932 5.0947 11.9120 11.9142 12.3058 12.3069 12.7212 12.7269 12.9702 12.9765 13.2491 13.2512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.1668 ev ! total energy = -193.22791766 Ry Harris-Foulkes estimate = -193.22791766 Ry estimated scf accuracy < 7.3E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -59.52710875 Ry hartree contribution = 57.61872881 Ry xc contribution = -64.21724535 Ry ewald contribution = -127.10229237 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file Si2N2O.save init_run : 8.03s CPU 21.48s WALL ( 1 calls) electrons : 204.76s CPU 209.40s WALL ( 1 calls) Called by init_run: wfcinit : 4.19s CPU 5.47s WALL ( 1 calls) potinit : 0.31s CPU 1.80s WALL ( 1 calls) Called by electrons: c_bands : 175.28s CPU 176.55s WALL ( 15 calls) sum_band : 23.61s CPU 24.38s WALL ( 15 calls) v_of_rho : 0.25s CPU 1.15s WALL ( 16 calls) v_h : 0.02s CPU 0.13s WALL ( 16 calls) v_xc : 0.22s CPU 0.83s WALL ( 16 calls) newd : 4.86s CPU 5.10s WALL ( 16 calls) mix_rho : 0.18s CPU 1.63s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.41s CPU 0.63s WALL ( 1209 calls) cegterg : 168.14s CPU 169.22s WALL ( 585 calls) Called by sum_band: sum_band:bec : 3.23s CPU 3.40s WALL ( 585 calls) addusdens : 1.47s CPU 1.52s WALL ( 15 calls) Called by *egterg: h_psi : 84.26s CPU 86.46s WALL ( 2494 calls) s_psi : 13.74s CPU 13.77s WALL ( 2494 calls) g_psi : 0.13s CPU 0.17s WALL ( 1870 calls) cdiaghg : 45.49s CPU 45.12s WALL ( 2455 calls) cegterg:over : 12.29s CPU 11.80s WALL ( 1870 calls) cegterg:upda : 2.20s CPU 2.84s WALL ( 1870 calls) cegterg:last : 1.09s CPU 1.29s WALL ( 595 calls) Called by h_psi: h_psi:vloc : 56.91s CPU 58.12s WALL ( 2494 calls) h_psi:vnl : 27.25s CPU 28.10s WALL ( 2494 calls) add_vuspsi : 10.18s CPU 10.96s WALL ( 2494 calls) General routines calbec : 23.09s CPU 23.00s WALL ( 3079 calls) fft : 0.77s CPU 2.02s WALL ( 480 calls) ffts : 0.05s CPU 0.07s WALL ( 124 calls) fftw : 63.45s CPU 64.15s WALL ( 441588 calls) interpolate : 0.25s CPU 0.30s WALL ( 124 calls) Parallel routines fft_scatter : 40.36s CPU 40.61s WALL ( 442192 calls) PWSCF : 3m40.95s CPU 4m18.72s WALL This run was terminated on: 17:13:17 24Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=