Program PWSCF v.5.1.1 starts on 24Nov2015 at 17:12:36 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 46 27 7 1632 717 111 Max 47 28 8 1639 731 116 Sum 2245 1307 379 78529 34791 5471 bravais-lattice index = 14 lattice parameter (alat) = 9.8574 a.u. unit-cell volume = 797.0832 (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)= 9.857446 celldm(2)= 1.000000 celldm(3)= 0.929771 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.446020 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.446020 0.895023 0.000000 ) a(3) = ( 0.000000 0.000000 0.929771 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.498333 -0.000000 ) b(2) = ( 0.000000 1.117290 -0.000000 ) b(3) = ( 0.000000 0.000000 1.075533 ) 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 ) ( 0.4648857 ) 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 0.2151066), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4302133), wk = 0.0160000 k( 4) = ( 0.0000000 0.2234579 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2234579 0.2151066), wk = 0.0320000 k( 6) = ( 0.0000000 0.2234579 0.4302133), wk = 0.0320000 k( 7) = ( 0.0000000 0.4469158 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4469158 0.2151066), wk = 0.0320000 k( 9) = ( 0.0000000 0.4469158 0.4302133), wk = 0.0320000 k( 10) = ( 0.2000000 0.0996666 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.0996666 0.2151066), wk = 0.0320000 k( 12) = ( 0.2000000 0.0996666 0.4302133), wk = 0.0320000 k( 13) = ( 0.2000000 0.3231246 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.3231246 0.2151066), wk = 0.0320000 k( 15) = ( 0.2000000 0.3231246 0.4302133), wk = 0.0320000 k( 16) = ( 0.2000000 0.5465825 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.5465825 0.2151066), wk = 0.0320000 k( 18) = ( 0.2000000 0.5465825 0.4302133), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3472492 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3472492 0.2151066), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3472492 0.4302133), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1237913 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1237913 0.2151066), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1237913 0.4302133), wk = 0.0320000 k( 25) = ( 0.4000000 0.1993333 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.1993333 0.2151066), wk = 0.0320000 k( 27) = ( 0.4000000 0.1993333 0.4302133), wk = 0.0320000 k( 28) = ( 0.4000000 0.4227912 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4227912 0.2151066), wk = 0.0320000 k( 30) = ( 0.4000000 0.4227912 0.4302133), wk = 0.0320000 k( 31) = ( 0.4000000 0.6462491 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.6462491 0.2151066), wk = 0.0320000 k( 33) = ( 0.4000000 0.6462491 0.4302133), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2475825 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2475825 0.2151066), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2475825 0.4302133), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0241246 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.0241246 0.2151066), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0241246 0.4302133), 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: 78529 G-vectors FFT dimensions: ( 60, 60, 54) Smooth grid: 34791 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 186, 58) NL pseudopotentials 0.31 Mb ( 93, 220) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1634) G-vector shells 0.01 Mb ( 813) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.66 Mb ( 186, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.39 Mb ( 220, 2, 58) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 47.99776, renormalised to 48.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 42.9 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 = 4.0 total cpu time spent up to now is 64.0 secs total energy = -192.95750779 Ry Harris-Foulkes estimate = -194.08238349 Ry estimated scf accuracy < 2.86223988 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.96E-03, avg # of iterations = 2.0 total cpu time spent up to now is 78.7 secs total energy = -193.09025238 Ry Harris-Foulkes estimate = -193.22756106 Ry estimated scf accuracy < 0.34843018 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.26E-04, avg # of iterations = 4.4 total cpu time spent up to now is 101.4 secs total energy = -193.22462798 Ry Harris-Foulkes estimate = -193.24469283 Ry estimated scf accuracy < 0.09547567 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.99E-04, avg # of iterations = 2.5 total cpu time spent up to now is 111.9 secs total energy = -193.20574832 Ry Harris-Foulkes estimate = -193.22713370 Ry estimated scf accuracy < 0.04779913 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.96E-05, avg # of iterations = 4.5 total cpu time spent up to now is 135.1 secs total energy = -193.21752189 Ry Harris-Foulkes estimate = -193.25934122 Ry estimated scf accuracy < 0.11501458 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.96E-05, avg # of iterations = 3.7 total cpu time spent up to now is 148.2 secs total energy = -193.22557386 Ry Harris-Foulkes estimate = -193.22859085 Ry estimated scf accuracy < 0.01029649 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.15E-05, avg # of iterations = 2.5 total cpu time spent up to now is 163.2 secs total energy = -193.22675219 Ry Harris-Foulkes estimate = -193.22716039 Ry estimated scf accuracy < 0.00205105 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.27E-06, avg # of iterations = 4.8 total cpu time spent up to now is 183.1 secs total energy = -193.22719715 Ry Harris-Foulkes estimate = -193.22727309 Ry estimated scf accuracy < 0.00017459 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.64E-07, avg # of iterations = 3.4 total cpu time spent up to now is 196.1 secs total energy = -193.22724446 Ry Harris-Foulkes estimate = -193.22724245 Ry estimated scf accuracy < 0.00000309 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.44E-09, avg # of iterations = 3.8 total cpu time spent up to now is 217.8 secs total energy = -193.22725298 Ry Harris-Foulkes estimate = -193.22725408 Ry estimated scf accuracy < 0.00000733 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.44E-09, avg # of iterations = 1.0 total cpu time spent up to now is 227.0 secs total energy = -193.22725093 Ry Harris-Foulkes estimate = -193.22725304 Ry estimated scf accuracy < 0.00000494 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.44E-09, avg # of iterations = 3.0 total cpu time spent up to now is 245.3 secs total energy = -193.22725214 Ry Harris-Foulkes estimate = -193.22725209 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.34E-11, avg # of iterations = 4.0 total cpu time spent up to now is 266.7 secs total energy = -193.22725210 Ry Harris-Foulkes estimate = -193.22725217 Ry estimated scf accuracy < 0.00000033 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.34E-11, avg # of iterations = 3.2 total cpu time spent up to now is 280.4 secs total energy = -193.22725207 Ry Harris-Foulkes estimate = -193.22725211 Ry estimated scf accuracy < 0.00000011 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.34E-11, avg # of iterations = 3.3 total cpu time spent up to now is 298.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4325 PWs) bands (ev): -13.6684 -13.6684 -13.0977 -13.0977 -10.8570 -10.8570 -9.1141 -9.1141 -9.1013 -9.1013 -8.9659 -8.9659 -3.6218 -3.6218 -3.1965 -3.1965 -2.9118 -2.9118 -0.8568 -0.8568 -0.1108 -0.1108 -0.0446 -0.0446 0.3292 0.3292 0.9002 0.9002 1.4682 1.4682 2.2497 2.2497 2.7783 2.7783 3.2969 3.2969 3.4710 3.4710 3.7319 3.7319 3.8357 3.8357 4.3395 4.3395 4.5264 4.5264 5.4315 5.4315 10.6376 10.6376 11.9457 11.9457 12.0363 12.0363 12.9513 12.9513 13.5047 13.5047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2151 ( 4334 PWs) bands (ev): -13.6033 -13.6033 -13.1406 -13.1406 -10.7533 -10.7533 -9.2771 -9.2771 -9.0752 -9.0752 -9.0649 -9.0649 -3.8089 -3.8089 -3.5286 -3.5286 -2.3099 -2.3099 -0.8723 -0.8723 -0.1430 -0.1430 -0.0240 -0.0240 0.8213 0.8213 1.2389 1.2389 1.3466 1.3466 2.0315 2.0315 2.7730 2.7730 3.3003 3.3003 3.3755 3.3755 3.5245 3.5245 3.6949 3.6949 4.2661 4.2661 4.7026 4.7026 5.4090 5.4090 11.1433 11.1433 12.0220 12.0220 12.4634 12.4634 12.7651 12.7651 12.9219 12.9226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4302 ( 4340 PWs) bands (ev): -13.4422 -13.4422 -13.2649 -13.2649 -10.4313 -10.4313 -9.8950 -9.8950 -9.0083 -9.0083 -9.0043 -9.0043 -4.0711 -4.0711 -3.9880 -3.9880 -0.8975 -0.8975 -0.7183 -0.7183 -0.4153 -0.4153 0.1277 0.1277 0.8369 0.8369 1.0880 1.0880 1.6226 1.6226 1.8676 1.8676 2.6775 2.6775 2.7174 2.7174 3.4991 3.4991 3.6224 3.6224 3.7818 3.7818 4.1019 4.1019 5.0694 5.0694 5.3351 5.3351 11.4850 11.4850 11.5085 11.5085 12.0175 12.0175 12.0603 12.0603 12.6061 12.6061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2235-0.0000 ( 4326 PWs) bands (ev): -13.5999 -13.5998 -13.1056 -13.1054 -10.8490 -10.8488 -9.7892 -9.7866 -8.9155 -8.9120 -8.6638 -8.6561 -3.6287 -3.6270 -3.0006 -2.9988 -2.4815 -2.4805 -0.9320 -0.9243 -0.2719 -0.2687 -0.1507 -0.1497 0.2485 0.2520 1.3654 1.3736 1.3810 1.3935 2.0853 2.0931 2.7370 2.7464 3.1074 3.1142 3.2428 3.2467 3.5140 3.5200 3.7594 3.7670 4.3359 4.3372 4.5489 4.5513 5.3278 5.3313 11.1561 11.1568 11.9136 11.9187 12.4222 12.4230 13.0133 13.0143 13.3305 13.3333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2235 0.2151 ( 4342 PWs) bands (ev): -13.5419 -13.5418 -13.1415 -13.1413 -10.7386 -10.7386 -9.6852 -9.6832 -9.2191 -9.2163 -8.7589 -8.7525 -3.7621 -3.7600 -3.0455 -3.0431 -2.1719 -2.1708 -0.8289 -0.8257 -0.2475 -0.2439 0.0592 0.0609 0.4244 0.4306 1.1085 1.1121 1.6644 1.6712 1.9407 1.9432 2.7104 2.7156 2.9889 2.9932 3.2231 3.2286 3.5175 3.5236 3.6567 3.6649 4.2555 4.2570 4.6827 4.6848 5.2928 5.2951 11.5649 11.5657 12.0008 12.0055 12.3341 12.3363 12.7104 12.7140 12.7858 12.7900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2235 0.4302 ( 4344 PWs) bands (ev): -13.4002 -13.4000 -13.2469 -13.2467 -10.4014 -10.4009 -9.8556 -9.8542 -9.3813 -9.3805 -9.0302 -9.0269 -3.8138 -3.8120 -3.5075 -3.5058 -0.9984 -0.9939 -0.6774 -0.6756 -0.2933 -0.2894 0.1256 0.1269 0.6599 0.6622 1.1219 1.1290 1.3458 1.3500 1.8460 1.8470 2.5944 2.5991 2.7257 2.7329 3.3549 3.3599 3.4768 3.4837 3.7676 3.7727 4.0711 4.0728 4.9693 4.9708 5.1993 5.1996 11.4523 11.4550 11.9164 11.9201 12.0766 12.0796 12.3660 12.3700 12.6044 12.6053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4469-0.0000 ( 4329 PWs) bands (ev): -13.4621 -13.4620 -13.1389 -13.1388 -10.7860 -10.7856 -10.3467 -10.3457 -8.7721 -8.7656 -8.6171 -8.6088 -3.3125 -3.3111 -2.8177 -2.8154 -1.7429 -1.7403 -1.3243 -1.3148 -0.5664 -0.5622 -0.0701 -0.0687 0.5827 0.5874 1.0495 1.0586 1.6168 1.6189 1.8310 1.8318 2.5629 2.5633 2.7297 2.7363 3.1582 3.1658 3.3311 3.3380 3.6321 3.6413 4.1995 4.2008 4.6760 4.6790 5.1031 5.1067 12.1582 12.1628 12.3368 12.3433 12.6899 12.7010 12.8510 12.8535 13.4287 13.4310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4469 0.2151 ( 4340 PWs) bands (ev): -13.4209 -13.4208 -13.1589 -13.1587 -10.6558 -10.6557 -10.2294 -10.2286 -9.0561 -9.0511 -8.8373 -8.8307 -3.2880 -3.2860 -2.6974 -2.6950 -1.6693 -1.6688 -0.9664 -0.9619 -0.3730 -0.3678 -0.0166 -0.0121 0.4574 0.4588 0.7585 0.7615 1.5884 1.5897 1.8766 1.8778 2.3352 2.3365 2.8048 2.8088 3.2580 3.2612 3.4631 3.4657 3.5490 3.5512 4.2160 4.2171 4.6868 4.6889 5.0586 5.0612 12.0597 12.0632 12.0909 12.0952 12.3131 12.3151 12.8874 12.8911 13.3098 13.3115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4469 0.4302 ( 4340 PWs) bands (ev): -13.3230 -13.3228 -13.2225 -13.2223 -10.2794 -10.2787 -9.9260 -9.9255 -9.6207 -9.6186 -9.3354 -9.3321 -3.1061 -3.1041 -2.7899 -2.7880 -1.2678 -1.2641 -0.8129 -0.8090 -0.1305 -0.1257 0.1903 0.1935 0.5739 0.5836 0.8612 0.8687 1.2812 1.2881 1.5713 1.5759 2.3441 2.3458 2.6493 2.6526 3.2773 3.2784 3.3197 3.3226 3.7675 3.7708 4.0948 4.0954 4.7742 4.7752 4.9311 4.9318 11.8932 11.9008 12.1724 12.1787 12.4805 12.4830 12.8175 12.8250 12.9059 12.9122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0997-0.0000 ( 4326 PWs) bands (ev): -13.5999 -13.5998 -13.1056 -13.1054 -10.8490 -10.8488 -9.7892 -9.7866 -8.9155 -8.9120 -8.6638 -8.6561 -3.6287 -3.6270 -3.0006 -2.9988 -2.4815 -2.4805 -0.9320 -0.9243 -0.2719 -0.2687 -0.1507 -0.1497 0.2485 0.2520 1.3654 1.3736 1.3810 1.3935 2.0853 2.0931 2.7370 2.7464 3.1074 3.1142 3.2428 3.2467 3.5140 3.5200 3.7594 3.7670 4.3359 4.3372 4.5489 4.5513 5.3278 5.3313 11.1561 11.1568 11.9136 11.9187 12.4222 12.4230 13.0133 13.0143 13.3305 13.3333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0997 0.2151 ( 4342 PWs) bands (ev): -13.5419 -13.5418 -13.1415 -13.1413 -10.7386 -10.7386 -9.6852 -9.6832 -9.2191 -9.2163 -8.7589 -8.7525 -3.7621 -3.7600 -3.0455 -3.0431 -2.1719 -2.1708 -0.8289 -0.8257 -0.2475 -0.2439 0.0592 0.0609 0.4244 0.4306 1.1085 1.1121 1.6644 1.6712 1.9407 1.9432 2.7104 2.7156 2.9889 2.9932 3.2231 3.2286 3.5175 3.5236 3.6567 3.6649 4.2555 4.2570 4.6827 4.6848 5.2928 5.2951 11.5649 11.5657 12.0008 12.0055 12.3341 12.3363 12.7104 12.7140 12.7858 12.7899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0997 0.4302 ( 4344 PWs) bands (ev): -13.4002 -13.4000 -13.2469 -13.2467 -10.4014 -10.4009 -9.8556 -9.8542 -9.3813 -9.3805 -9.0302 -9.0269 -3.8138 -3.8120 -3.5075 -3.5058 -0.9984 -0.9939 -0.6774 -0.6756 -0.2933 -0.2894 0.1256 0.1269 0.6599 0.6622 1.1219 1.1290 1.3458 1.3500 1.8460 1.8470 2.5944 2.5991 2.7257 2.7329 3.3549 3.3599 3.4768 3.4837 3.7676 3.7727 4.0711 4.0728 4.9693 4.9708 5.1993 5.1996 11.4523 11.4550 11.9164 11.9201 12.0766 12.0796 12.3660 12.3700 12.6044 12.6053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3231-0.0000 ( 4325 PWs) bands (ev): -13.5167 -13.5166 -13.1123 -13.1123 -10.5400 -10.5389 -10.5323 -10.5318 -8.7750 -8.7685 -8.6029 -8.5947 -3.6035 -3.6017 -2.4087 -2.4042 -2.0951 -2.0922 -1.2053 -1.1960 -0.7480 -0.7399 0.1481 0.1500 0.7250 0.7311 0.7568 0.7671 1.4907 1.5017 2.1021 2.1148 2.5933 2.6063 2.7131 2.7168 3.0882 3.0990 3.6344 3.6419 3.6622 3.6622 4.1348 4.1370 4.4957 4.4974 5.2065 5.2130 11.8162 11.8186 12.1959 12.2040 12.9001 12.9097 12.9746 12.9765 13.3710 13.3726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3231 0.2151 ( 4330 PWs) bands (ev): -13.4687 -13.4686 -13.1413 -13.1412 -10.4267 -10.4264 -10.3933 -10.3928 -9.0401 -9.0350 -8.8424 -8.8358 -3.5613 -3.5602 -2.3234 -2.3213 -2.0201 -2.0187 -0.8056 -0.7999 -0.5327 -0.5230 0.2912 0.2952 0.3811 0.3852 0.5492 0.5525 1.4665 1.4691 2.1864 2.1922 2.3412 2.3449 2.7637 2.7709 3.2167 3.2233 3.5864 3.5869 3.7224 3.7227 4.2652 4.2670 4.4109 4.4121 5.1574 5.1628 11.9066 11.9072 12.0022 12.0090 12.2617 12.2675 13.0531 13.0542 13.1536 13.1539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3231 0.4302 ( 4342 PWs) bands (ev): -13.3520 -13.3518 -13.2268 -13.2267 -10.1064 -10.1056 -9.9813 -9.9804 -9.5956 -9.5930 -9.3984 -9.3950 -3.3028 -3.3025 -2.8186 -2.8180 -1.2230 -1.2198 -0.4481 -0.4466 -0.2786 -0.2786 0.1002 0.1004 0.2434 0.2548 1.0356 1.0430 1.1302 1.1389 1.9420 1.9457 2.2416 2.2477 2.5571 2.5644 3.3473 3.3506 3.4791 3.4844 3.8786 3.8791 4.1585 4.1589 4.5974 4.5977 4.9533 4.9560 11.8017 11.8107 11.9805 11.9809 12.4690 12.4694 12.7203 12.7305 12.8487 12.8540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5466-0.0000 ( 4327 PWs) bands (ev): -13.3996 -13.3995 -13.1329 -13.1329 -11.0796 -11.0793 -10.1523 -10.1509 -8.7755 -8.7691 -8.6430 -8.6347 -3.4331 -3.4315 -2.2129 -2.2111 -1.5394 -1.5334 -1.3950 -1.3930 -1.0227 -1.0182 -0.1581 -0.1519 0.5567 0.5594 1.1133 1.1248 1.4419 1.4513 2.2167 2.2234 2.3265 2.3269 2.6876 2.6929 3.0607 3.0633 3.4692 3.4796 3.6272 3.6341 4.1081 4.1098 4.7242 4.7257 4.9425 4.9477 12.2776 12.2899 12.4293 12.4357 12.7683 12.7749 12.9045 12.9087 13.6609 13.6646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5466 0.2151 ( 4331 PWs) bands (ev): -13.3660 -13.3659 -13.1498 -13.1497 -10.9234 -10.9234 -10.0507 -10.0497 -9.1001 -9.0951 -8.8403 -8.8337 -3.1885 -3.1874 -2.3374 -2.3344 -1.6174 -1.6142 -0.9602 -0.9564 -0.5864 -0.5793 -0.5033 -0.4997 0.6422 0.6476 1.1403 1.1438 1.2157 1.2208 2.0659 2.0665 2.2887 2.2901 2.7030 2.7048 3.2595 3.2624 3.4344 3.4404 3.6911 3.6928 4.1475 4.1488 4.6390 4.6411 4.8836 4.8887 11.9290 11.9385 12.1875 12.1895 12.4350 12.4378 13.0529 13.0554 13.4920 13.4945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5466 0.4302 ( 4340 PWs) bands (ev): -13.2858 -13.2856 -13.2029 -13.2028 -10.4747 -10.4737 -9.8502 -9.8485 -9.6916 -9.6906 -9.2869 -9.2836 -2.7374 -2.7362 -2.4036 -2.4023 -1.6784 -1.6770 -1.2782 -1.2777 -0.0769 -0.0743 0.3735 0.3817 0.6562 0.6611 0.9686 0.9710 1.1036 1.1081 1.7521 1.7602 2.1655 2.1694 2.5673 2.5708 3.3323 3.3331 3.4064 3.4082 3.9080 3.9090 4.1668 4.1689 4.4943 4.4957 4.6813 4.6850 12.0418 12.0453 12.1737 12.1829 12.4913 12.4939 12.9301 12.9356 13.0387 13.0435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3472 0.0000 ( 4331 PWs) bands (ev): -13.4332 -13.4331 -13.1232 -13.1229 -11.2517 -11.2516 -9.6578 -9.6549 -8.9392 -8.9357 -8.6805 -8.6728 -3.4679 -3.4661 -2.7054 -2.7017 -1.8663 -1.8623 -1.1033 -1.0945 -0.5974 -0.5931 -0.4456 -0.4432 0.4852 0.4868 0.9302 0.9421 1.8121 1.8187 2.3741 2.3771 2.4133 2.4160 2.6989 2.7084 3.0667 3.0759 3.4758 3.4880 3.6087 3.6210 4.3874 4.3896 4.7061 4.7097 5.1069 5.1096 11.7267 11.7319 12.0411 12.0429 12.5335 12.5374 12.9371 12.9502 13.4332 13.4356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3472 0.2151 ( 4335 PWs) bands (ev): -13.3936 -13.3934 -13.1430 -13.1427 -11.1085 -11.1084 -9.5893 -9.5869 -9.2718 -9.2686 -8.7717 -8.7653 -3.2720 -3.2692 -2.8198 -2.8166 -1.9533 -1.9502 -1.0534 -1.0494 -0.5902 -0.5857 0.0445 0.0520 0.5431 0.5464 1.1682 1.1747 1.5778 1.5807 2.2301 2.2330 2.3555 2.3573 2.7645 2.7702 3.0887 3.0953 3.4655 3.4738 3.5743 3.5842 4.2839 4.2864 4.7527 4.7549 5.0250 5.0260 11.8153 11.8211 12.2219 12.2285 12.4339 12.4348 12.6264 12.6297 13.0777 13.0807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3472 0.4302 ( 4340 PWs) bands (ev): -13.3000 -13.2998 -13.2045 -13.2042 -10.6846 -10.6840 -10.0313 -10.0299 -9.3104 -9.3093 -9.0150 -9.0118 -3.2522 -3.2488 -3.0188 -3.0155 -1.5191 -1.5158 -1.1742 -1.1721 -0.1345 -0.1301 0.6122 0.6155 0.8973 0.9010 1.0626 1.0629 1.3030 1.3050 1.5212 1.5295 2.5032 2.5046 2.7542 2.7567 3.2677 3.2701 3.3263 3.3280 3.7447 3.7484 4.0484 4.0496 4.8275 4.8294 4.9114 4.9131 11.5761 11.5782 11.9662 11.9677 12.3789 12.3836 12.6111 12.6188 12.9502 12.9518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1238-0.0000 ( 4334 PWs) bands (ev): -13.5603 -13.5601 -13.1038 -13.1034 -11.1185 -11.1184 -9.1110 -9.1080 -9.0962 -9.0959 -8.9416 -8.9374 -3.4606 -3.4587 -3.1663 -3.1632 -2.4587 -2.4554 -0.9726 -0.9684 -0.3110 -0.3071 0.1232 0.1232 0.1641 0.1642 0.7028 0.7042 1.7085 1.7085 2.4742 2.4753 2.6878 2.6889 2.8975 2.8993 3.2143 3.2147 3.6192 3.6197 3.7494 3.7503 4.3691 4.3697 4.7322 4.7327 5.2965 5.2967 11.2177 11.2181 11.4541 11.4599 12.4486 12.4505 13.0723 13.0739 13.3381 13.3384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1238 0.2151 ( 4329 PWs) bands (ev): -13.5053 -13.5051 -13.1360 -13.1357 -10.9950 -10.9950 -9.3528 -9.3525 -9.0644 -9.0639 -9.0112 -9.0095 -3.4329 -3.4309 -3.3917 -3.3892 -2.2401 -2.2375 -0.9998 -0.9972 -0.3408 -0.3372 0.2347 0.2351 0.5994 0.6001 1.1342 1.1357 1.4910 1.4912 2.2503 2.2509 2.7511 2.7531 2.8492 2.8493 3.2326 3.2342 3.5357 3.5373 3.5918 3.5921 4.1997 4.2001 4.8769 4.8769 5.2358 5.2360 11.6604 11.6607 11.6705 11.6764 12.6514 12.6524 12.7868 12.7883 12.9843 12.9845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1238 0.4302 ( 4347 PWs) bands (ev): -13.3724 -13.3722 -13.2314 -13.2311 -10.6206 -10.6203 -10.0182 -10.0178 -9.0048 -9.0043 -8.9876 -8.9870 -3.7178 -3.7162 -3.7116 -3.7101 -1.2124 -1.2090 -0.9504 -0.9501 -0.2590 -0.2545 0.3835 0.3844 1.0616 1.0618 1.2078 1.2085 1.3345 1.3355 1.5973 1.5985 2.7779 2.7788 2.8177 2.8203 3.3862 3.3872 3.5172 3.5181 3.6182 3.6182 3.9347 3.9349 5.0730 5.0731 5.1817 5.1820 11.4597 11.4606 11.5531 11.5543 12.2814 12.2900 12.4357 12.4427 12.7406 12.7421 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 0.1993-0.0000 ( 4329 PWs) bands (ev): -13.4621 -13.4620 -13.1389 -13.1388 -10.7860 -10.7856 -10.3467 -10.3457 -8.7721 -8.7656 -8.6171 -8.6088 -3.3125 -3.3111 -2.8177 -2.8154 -1.7429 -1.7403 -1.3243 -1.3148 -0.5664 -0.5622 -0.0701 -0.0687 0.5827 0.5874 1.0495 1.0586 1.6168 1.6189 1.8310 1.8318 2.5629 2.5633 2.7297 2.7363 3.1582 3.1658 3.3311 3.3380 3.6321 3.6413 4.1995 4.2008 4.6760 4.6790 5.1031 5.1067 12.1582 12.1628 12.3368 12.3433 12.6899 12.7010 12.8510 12.8535 13.4287 13.4310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1993 0.2151 ( 4340 PWs) bands (ev): -13.4209 -13.4208 -13.1589 -13.1587 -10.6558 -10.6557 -10.2294 -10.2286 -9.0561 -9.0511 -8.8373 -8.8307 -3.2880 -3.2860 -2.6974 -2.6950 -1.6693 -1.6688 -0.9664 -0.9619 -0.3730 -0.3678 -0.0166 -0.0121 0.4574 0.4588 0.7585 0.7615 1.5884 1.5897 1.8766 1.8778 2.3352 2.3365 2.8048 2.8088 3.2580 3.2612 3.4631 3.4657 3.5490 3.5512 4.2160 4.2171 4.6868 4.6889 5.0586 5.0612 12.0597 12.0632 12.0909 12.0952 12.3131 12.3151 12.8874 12.8911 13.3098 13.3115 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 0.1993 0.4302 ( 4340 PWs) bands (ev): -13.3230 -13.3228 -13.2225 -13.2223 -10.2794 -10.2787 -9.9260 -9.9255 -9.6207 -9.6186 -9.3354 -9.3321 -3.1061 -3.1041 -2.7899 -2.7880 -1.2678 -1.2641 -0.8129 -0.8090 -0.1305 -0.1257 0.1903 0.1935 0.5739 0.5836 0.8612 0.8687 1.2812 1.2881 1.5713 1.5759 2.3441 2.3458 2.6493 2.6526 3.2773 3.2784 3.3197 3.3226 3.7675 3.7708 4.0948 4.0954 4.7742 4.7752 4.9311 4.9318 11.8932 11.9008 12.1724 12.1787 12.4805 12.4830 12.8175 12.8250 12.9059 12.9122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4228-0.0000 ( 4327 PWs) bands (ev): -13.3996 -13.3995 -13.1329 -13.1329 -11.0796 -11.0793 -10.1523 -10.1509 -8.7755 -8.7691 -8.6430 -8.6347 -3.4331 -3.4315 -2.2129 -2.2111 -1.5394 -1.5334 -1.3950 -1.3930 -1.0227 -1.0182 -0.1581 -0.1519 0.5567 0.5594 1.1133 1.1248 1.4419 1.4513 2.2167 2.2234 2.3265 2.3269 2.6876 2.6929 3.0607 3.0633 3.4692 3.4796 3.6272 3.6341 4.1081 4.1098 4.7242 4.7257 4.9425 4.9477 12.2776 12.2899 12.4293 12.4357 12.7683 12.7749 12.9045 12.9087 13.6609 13.6646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4228 0.2151 ( 4331 PWs) bands (ev): -13.3660 -13.3659 -13.1498 -13.1497 -10.9234 -10.9234 -10.0507 -10.0497 -9.1001 -9.0951 -8.8403 -8.8337 -3.1885 -3.1874 -2.3374 -2.3344 -1.6174 -1.6142 -0.9602 -0.9564 -0.5864 -0.5793 -0.5033 -0.4997 0.6422 0.6476 1.1403 1.1438 1.2157 1.2208 2.0659 2.0665 2.2887 2.2901 2.7030 2.7048 3.2595 3.2624 3.4344 3.4404 3.6911 3.6928 4.1475 4.1488 4.6390 4.6411 4.8836 4.8887 11.9290 11.9385 12.1875 12.1895 12.4350 12.4378 13.0529 13.0554 13.4920 13.4945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4228 0.4302 ( 4340 PWs) bands (ev): -13.2858 -13.2856 -13.2029 -13.2028 -10.4747 -10.4737 -9.8502 -9.8485 -9.6916 -9.6906 -9.2869 -9.2836 -2.7374 -2.7362 -2.4036 -2.4023 -1.6784 -1.6770 -1.2782 -1.2777 -0.0769 -0.0743 0.3735 0.3817 0.6562 0.6611 0.9686 0.9710 1.1036 1.1081 1.7521 1.7602 2.1655 2.1694 2.5673 2.5708 3.3323 3.3331 3.4064 3.4082 3.9080 3.9090 4.1668 4.1689 4.4943 4.4957 4.6813 4.6850 12.0418 12.0453 12.1737 12.1829 12.4913 12.4939 12.9301 12.9356 13.0387 13.0435 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 0.6462-0.0000 ( 4320 PWs) bands (ev): -13.3147 -13.3146 -13.1207 -13.1206 -11.5086 -11.5086 -9.5789 -9.5758 -8.9615 -8.9581 -8.6948 -8.6869 -3.5338 -3.5330 -1.9865 -1.9823 -1.3465 -1.3462 -1.1902 -1.1855 -0.9934 -0.9832 -0.9529 -0.9501 0.5336 0.5458 0.8232 0.8268 2.0009 2.0014 2.1777 2.1854 2.4816 2.4906 2.7684 2.7800 2.8910 2.9003 3.3931 3.3956 3.5019 3.5028 4.5501 4.5532 4.5903 4.5952 4.9870 4.9907 12.0121 12.0125 12.2881 12.2887 12.6186 12.6287 12.9459 12.9554 13.4149 13.4153 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 0.6462 0.2151 ( 4345 PWs) bands (ev): -13.2910 -13.2909 -13.1337 -13.1337 -11.3396 -11.3394 -9.5023 -9.5000 -9.3419 -9.3393 -8.7831 -8.7766 -3.0782 -3.0780 -2.4095 -2.4055 -1.6512 -1.6500 -1.4176 -1.4176 -0.7404 -0.7376 -0.2551 -0.2460 0.7868 0.7933 0.9243 0.9285 1.9296 1.9314 2.0182 2.0195 2.5064 2.5098 2.5888 2.5902 2.9615 2.9693 3.3438 3.3457 3.6345 3.6371 4.4975 4.4998 4.5323 4.5364 4.8484 4.8509 11.9617 11.9659 12.1780 12.1791 12.5094 12.5209 12.6920 12.6925 13.6935 13.6950 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 0.6462 0.4302 ( 4354 PWs) bands (ev): -13.2339 -13.2339 -13.1736 -13.1736 -10.8520 -10.8515 -10.1203 -10.1189 -9.2910 -9.2908 -9.0145 -9.0114 -2.6128 -2.6111 -2.3065 -2.3063 -2.2592 -2.2583 -1.6962 -1.6959 0.0175 0.0181 0.5844 0.5902 0.8833 0.8837 1.0456 1.0482 1.3795 1.3826 1.8464 1.8572 2.2408 2.2430 2.5604 2.5615 3.2504 3.2545 3.3129 3.3134 3.8941 3.8982 4.2746 4.2778 4.4744 4.4759 4.6097 4.6097 11.6794 11.6814 12.1773 12.1800 12.2433 12.2492 12.6436 12.6529 13.0741 13.0764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2476-0.0000 ( 4326 PWs) bands (ev): -13.3386 -13.3385 -13.1133 -13.1131 -11.5568 -11.5567 -9.0850 -9.0845 -9.0625 -9.0593 -8.9635 -8.9591 -3.5744 -3.5733 -2.1624 -2.1570 -1.9484 -1.9441 -1.1731 -1.1658 -0.7328 -0.7266 -0.2463 -0.2449 0.1408 0.1427 0.7308 0.7309 2.1034 2.1037 2.2224 2.2245 2.5347 2.5380 2.7128 2.7140 3.0304 3.0326 3.3591 3.3600 3.5679 3.5688 4.4457 4.4459 4.8749 4.8757 5.1076 5.1077 11.6354 11.6399 12.2332 12.2343 12.2778 12.2781 13.0012 13.0019 13.2636 13.2639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2476 0.2151 ( 4341 PWs) bands (ev): -13.3103 -13.3102 -13.1284 -13.1282 -11.3946 -11.3945 -9.4199 -9.4198 -9.0599 -9.0596 -8.9815 -8.9806 -3.1470 -3.1459 -2.5190 -2.5159 -2.2782 -2.2757 -1.2419 -1.2385 -0.5972 -0.5940 0.2903 0.2908 0.5303 0.5309 0.8513 0.8526 2.0416 2.0429 2.2168 2.2169 2.5403 2.5432 2.5697 2.5714 2.8586 2.8603 3.3441 3.3449 3.6013 3.6017 4.3601 4.3603 4.8669 4.8672 4.9533 4.9535 11.8032 11.8092 12.2801 12.2803 12.3240 12.3283 13.0072 13.0104 13.1760 13.1763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2476 0.4302 ( 4347 PWs) bands (ev): -13.2434 -13.2433 -13.1742 -13.1740 -10.9208 -10.9206 -10.1981 -10.1978 -9.0096 -9.0093 -8.9803 -8.9800 -3.0300 -3.0287 -2.9684 -2.9669 -1.8968 -1.8958 -1.4223 -1.4216 -0.0059 -0.0034 0.8012 0.8036 0.8450 0.8458 1.0657 1.0685 1.5413 1.5425 1.6575 1.6582 2.5656 2.5663 2.6429 2.6451 3.1105 3.1111 3.2976 3.2982 3.7660 3.7665 4.0878 4.0885 4.8158 4.8164 4.8271 4.8275 11.5979 11.5987 11.7401 11.7418 12.3456 12.3503 12.4659 12.4702 13.1742 13.1746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0241-0.0000 ( 4331 PWs) bands (ev): -13.4332 -13.4331 -13.1232 -13.1229 -11.2517 -11.2516 -9.6578 -9.6549 -8.9392 -8.9357 -8.6805 -8.6728 -3.4679 -3.4661 -2.7054 -2.7017 -1.8663 -1.8623 -1.1033 -1.0945 -0.5974 -0.5931 -0.4456 -0.4432 0.4852 0.4868 0.9302 0.9421 1.8121 1.8187 2.3741 2.3771 2.4133 2.4160 2.6989 2.7084 3.0667 3.0759 3.4758 3.4880 3.6087 3.6210 4.3874 4.3896 4.7061 4.7097 5.1069 5.1096 11.7267 11.7319 12.0411 12.0429 12.5335 12.5374 12.9371 12.9502 13.4334 13.4356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0241 0.2151 ( 4335 PWs) bands (ev): -13.3936 -13.3934 -13.1430 -13.1427 -11.1085 -11.1084 -9.5893 -9.5869 -9.2718 -9.2686 -8.7717 -8.7653 -3.2720 -3.2692 -2.8198 -2.8166 -1.9533 -1.9502 -1.0534 -1.0494 -0.5902 -0.5857 0.0445 0.0520 0.5431 0.5464 1.1682 1.1747 1.5778 1.5807 2.2301 2.2330 2.3555 2.3573 2.7645 2.7702 3.0887 3.0953 3.4655 3.4738 3.5743 3.5842 4.2839 4.2864 4.7527 4.7549 5.0250 5.0260 11.8153 11.8211 12.2219 12.2285 12.4339 12.4348 12.6264 12.6297 13.0777 13.0807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0241 0.4302 ( 4340 PWs) bands (ev): -13.3000 -13.2998 -13.2045 -13.2042 -10.6846 -10.6840 -10.0313 -10.0299 -9.3104 -9.3093 -9.0150 -9.0118 -3.2522 -3.2488 -3.0188 -3.0155 -1.5191 -1.5158 -1.1742 -1.1721 -0.1345 -0.1301 0.6122 0.6155 0.8973 0.9010 1.0626 1.0629 1.3030 1.3050 1.5212 1.5295 2.5032 2.5046 2.7542 2.7567 3.2677 3.2701 3.3263 3.3280 3.7447 3.7484 4.0484 4.0496 4.8275 4.8294 4.9114 4.9131 11.5761 11.5782 11.9662 11.9677 12.3789 12.3836 12.6112 12.6188 12.9503 12.9515 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 6.8678 ev ! total energy = -193.22725209 Ry Harris-Foulkes estimate = -193.22725209 Ry estimated scf accuracy < 4.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -60.89632409 Ry hartree contribution = 57.94325816 Ry xc contribution = -64.09596203 Ry ewald contribution = -126.17822413 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file Si2N2O.save init_run : 8.46s CPU 19.24s WALL ( 1 calls) electrons : 252.11s CPU 256.59s WALL ( 1 calls) Called by init_run: wfcinit : 4.34s CPU 5.29s WALL ( 1 calls) potinit : 0.25s CPU 1.78s WALL ( 1 calls) Called by electrons: c_bands : 221.83s CPU 223.35s WALL ( 15 calls) sum_band : 24.49s CPU 25.54s WALL ( 15 calls) v_of_rho : 0.22s CPU 1.15s WALL ( 16 calls) v_h : 0.02s CPU 0.02s WALL ( 16 calls) v_xc : 0.21s CPU 0.82s WALL ( 16 calls) newd : 5.19s CPU 5.32s WALL ( 16 calls) mix_rho : 0.58s CPU 1.54s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.58s WALL ( 1209 calls) cegterg : 213.08s CPU 214.41s WALL ( 585 calls) Called by sum_band: sum_band:bec : 3.29s CPU 3.41s WALL ( 585 calls) addusdens : 1.49s CPU 1.59s WALL ( 15 calls) Called by *egterg: h_psi : 105.14s CPU 107.34s WALL ( 2573 calls) s_psi : 16.99s CPU 17.00s WALL ( 2573 calls) g_psi : 0.19s CPU 0.21s WALL ( 1949 calls) cdiaghg : 59.28s CPU 58.89s WALL ( 2534 calls) cegterg:over : 16.17s CPU 15.68s WALL ( 1949 calls) cegterg:upda : 3.01s CPU 3.66s WALL ( 1949 calls) cegterg:last : 1.45s CPU 1.65s WALL ( 602 calls) Called by h_psi: h_psi:vloc : 72.34s CPU 73.61s WALL ( 2573 calls) h_psi:vnl : 32.69s CPU 33.48s WALL ( 2573 calls) add_vuspsi : 12.80s CPU 13.53s WALL ( 2573 calls) General routines calbec : 26.06s CPU 26.06s WALL ( 3158 calls) fft : 0.72s CPU 1.84s WALL ( 480 calls) ffts : 0.07s CPU 0.07s WALL ( 124 calls) fftw : 78.32s CPU 79.37s WALL ( 461536 calls) interpolate : 0.20s CPU 0.21s WALL ( 124 calls) Parallel routines fft_scatter : 48.43s CPU 49.33s WALL ( 462140 calls) PWSCF : 4m29.71s CPU 5m 5.41s WALL This run was terminated on: 17:17:41 24Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=