Program PWSCF v.5.1.1 starts on 24Nov2015 at 17:14: 9 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 1610 707 111 Max 47 27 8 1614 721 116 Sum 2223 1295 379 77375 34213 5459 bravais-lattice index = 14 lattice parameter (alat) = 9.8135 a.u. unit-cell volume = 785.7466 (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)= 9.813457 celldm(2)= 1.000000 celldm(3)= 0.929895 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.447882 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.447882 0.894092 0.000000 ) a(3) = ( 0.000000 0.000000 0.929895 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.500935 -0.000000 ) b(2) = ( 0.000000 1.118453 -0.000000 ) b(3) = ( 0.000000 0.000000 1.075390 ) 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 ) ( -0.4649476 ) 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 0.2150780), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4301560), wk = 0.0160000 k( 4) = ( 0.0000000 0.2236905 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2236905 0.2150780), wk = 0.0320000 k( 6) = ( 0.0000000 0.2236905 0.4301560), wk = 0.0320000 k( 7) = ( 0.0000000 0.4473810 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4473810 0.2150780), wk = 0.0320000 k( 9) = ( 0.0000000 0.4473810 0.4301560), wk = 0.0320000 k( 10) = ( 0.2000000 0.1001871 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.1001871 0.2150780), wk = 0.0320000 k( 12) = ( 0.2000000 0.1001871 0.4301560), wk = 0.0320000 k( 13) = ( 0.2000000 0.3238776 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.3238776 0.2150780), wk = 0.0320000 k( 15) = ( 0.2000000 0.3238776 0.4301560), wk = 0.0320000 k( 16) = ( 0.2000000 0.5475681 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.5475681 0.2150780), wk = 0.0320000 k( 18) = ( 0.2000000 0.5475681 0.4301560), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3471940 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3471940 0.2150780), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3471940 0.4301560), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1235035 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1235035 0.2150780), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1235035 0.4301560), wk = 0.0320000 k( 25) = ( 0.4000000 0.2003741 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.2003741 0.2150780), wk = 0.0320000 k( 27) = ( 0.4000000 0.2003741 0.4301560), wk = 0.0320000 k( 28) = ( 0.4000000 0.4240647 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4240647 0.2150780), wk = 0.0320000 k( 30) = ( 0.4000000 0.4240647 0.4301560), wk = 0.0320000 k( 31) = ( 0.4000000 0.6477552 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.6477552 0.2150780), wk = 0.0320000 k( 33) = ( 0.4000000 0.6477552 0.4301560), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2470069 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2470069 0.2150780), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2470069 0.4301560), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0233164 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.0233164 0.2150780), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0233164 0.4301560), 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: 77375 G-vectors FFT dimensions: ( 60, 60, 54) Smooth grid: 34213 G-vectors FFT dimensions: ( 45, 45, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 184, 58) NL pseudopotentials 0.31 Mb ( 92, 220) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1614) G-vector shells 0.01 Mb ( 830) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.65 Mb ( 184, 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 43.7 secs per-process dynamical memory: 48.5 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 66.1 secs total energy = -192.94640961 Ry Harris-Foulkes estimate = -194.07631095 Ry estimated scf accuracy < 2.87757675 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.99E-03, avg # of iterations = 1.9 total cpu time spent up to now is 76.6 secs total energy = -193.06066054 Ry Harris-Foulkes estimate = -193.21078536 Ry estimated scf accuracy < 0.36973777 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.70E-04, avg # of iterations = 4.8 total cpu time spent up to now is 95.3 secs total energy = -193.21501774 Ry Harris-Foulkes estimate = -193.24016162 Ry estimated scf accuracy < 0.12085521 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.52E-04, avg # of iterations = 1.6 total cpu time spent up to now is 104.7 secs total energy = -193.18360577 Ry Harris-Foulkes estimate = -193.21759201 Ry estimated scf accuracy < 0.06364686 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 4.4 total cpu time spent up to now is 124.1 secs total energy = -193.20329492 Ry Harris-Foulkes estimate = -193.26301190 Ry estimated scf accuracy < 0.17014103 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 3.5 total cpu time spent up to now is 139.5 secs total energy = -193.21436508 Ry Harris-Foulkes estimate = -193.21926034 Ry estimated scf accuracy < 0.01544267 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.22E-05, avg # of iterations = 2.0 total cpu time spent up to now is 151.7 secs total energy = -193.21450851 Ry Harris-Foulkes estimate = -193.21563610 Ry estimated scf accuracy < 0.00425492 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.86E-06, avg # of iterations = 4.1 total cpu time spent up to now is 171.1 secs total energy = -193.21603336 Ry Harris-Foulkes estimate = -193.21603336 Ry estimated scf accuracy < 0.00001316 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.74E-08, avg # of iterations = 4.5 total cpu time spent up to now is 194.9 secs total energy = -193.21603687 Ry Harris-Foulkes estimate = -193.21606447 Ry estimated scf accuracy < 0.00007896 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.74E-08, avg # of iterations = 4.0 total cpu time spent up to now is 211.5 secs total energy = -193.21604692 Ry Harris-Foulkes estimate = -193.21604717 Ry estimated scf accuracy < 0.00000209 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.34E-09, avg # of iterations = 1.2 total cpu time spent up to now is 224.3 secs total energy = -193.21604684 Ry Harris-Foulkes estimate = -193.21604704 Ry estimated scf accuracy < 0.00000112 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.32E-09, avg # of iterations = 2.0 total cpu time spent up to now is 235.0 secs total energy = -193.21604698 Ry Harris-Foulkes estimate = -193.21604696 Ry estimated scf accuracy < 0.00000029 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.94E-10, avg # of iterations = 1.1 total cpu time spent up to now is 247.6 secs total energy = -193.21604682 Ry Harris-Foulkes estimate = -193.21604699 Ry estimated scf accuracy < 0.00000034 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.94E-10, avg # of iterations = 3.6 total cpu time spent up to now is 260.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4291 PWs) bands (ev): -13.3457 -13.3457 -12.6121 -12.6121 -10.7691 -10.7691 -9.2538 -9.2538 -9.0786 -9.0786 -8.9887 -8.9887 -3.2095 -3.2095 -3.0631 -3.0631 -3.0462 -3.0462 -0.7488 -0.7488 -0.0996 -0.0996 0.0249 0.0249 0.6106 0.6106 0.9191 0.9191 1.6939 1.6939 2.2941 2.2941 3.0841 3.0841 3.6433 3.6433 3.7477 3.7477 3.8443 3.8443 3.9658 3.9658 4.4437 4.4437 4.6871 4.6871 5.4411 5.4411 10.8607 10.8607 12.0220 12.0221 12.1644 12.1644 12.9635 12.9635 13.6798 13.6798 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 ( 4274 PWs) bands (ev): -13.2624 -13.2624 -12.6658 -12.6658 -10.6804 -10.6804 -9.2989 -9.2989 -9.2019 -9.2019 -9.0566 -9.0566 -3.4676 -3.4676 -3.4019 -3.4019 -2.4535 -2.4535 -0.6909 -0.6909 0.1156 0.1156 0.1711 0.1711 0.7704 0.7704 1.3567 1.3567 1.4382 1.4382 1.9894 1.9894 3.0598 3.0598 3.3965 3.3965 3.7277 3.7277 3.7748 3.7748 3.9766 3.9766 4.3700 4.3700 4.8455 4.8455 5.4532 5.4532 11.3606 11.3606 12.1743 12.1743 12.4974 12.4974 12.9513 12.9514 12.9687 12.9688 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 ( 4262 PWs) bands (ev): -13.0543 -13.0543 -12.8245 -12.8245 -10.3965 -10.3965 -9.8990 -9.8990 -9.0959 -9.0959 -9.0379 -9.0379 -3.8424 -3.8424 -3.8405 -3.8405 -1.0209 -1.0209 -0.4307 -0.4307 -0.0498 -0.0498 0.2328 0.2328 0.9760 0.9760 0.9852 0.9852 1.5569 1.5569 1.8649 1.8649 2.9260 2.9260 2.9407 2.9407 3.8557 3.8557 3.9459 3.9459 3.9647 3.9647 4.2104 4.2104 5.1944 5.1944 5.4296 5.4296 11.6269 11.6269 11.6836 11.6836 12.1814 12.1814 12.2492 12.2492 12.7476 12.7476 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 0.2237-0.0000 ( 4268 PWs) bands (ev): -13.2590 -13.2590 -12.6200 -12.6197 -10.7854 -10.7849 -9.8469 -9.8436 -8.9428 -8.9391 -8.7142 -8.7058 -3.3547 -3.3532 -2.9791 -2.9771 -2.3327 -2.3293 -0.9632 -0.9537 -0.1663 -0.1642 -0.0794 -0.0760 0.6388 0.6419 1.3429 1.3537 1.5877 1.5965 2.1043 2.1128 3.0244 3.0326 3.3690 3.3747 3.5311 3.5341 3.7312 3.7382 3.8138 3.8228 4.4190 4.4201 4.7560 4.7585 5.3585 5.3623 11.3773 11.3783 11.9830 11.9885 12.5188 12.5229 13.0481 13.0526 13.5390 13.5396 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 0.2237 0.2151 ( 4273 PWs) bands (ev): -13.1838 -13.1837 -12.6646 -12.6644 -10.6882 -10.6879 -9.7428 -9.7403 -9.2466 -9.2437 -8.8112 -8.8042 -3.5261 -3.5237 -2.8065 -2.8045 -2.2901 -2.2892 -0.6921 -0.6881 -0.0694 -0.0653 0.1988 0.2010 0.6023 0.6053 1.2607 1.2628 1.6727 1.6797 1.9244 1.9265 2.9545 2.9573 3.1594 3.1651 3.5520 3.5567 3.7383 3.7462 3.8514 3.8612 4.3439 4.3454 4.8694 4.8718 5.3570 5.3598 11.7828 11.7833 12.1077 12.1128 12.4589 12.4609 12.7229 12.7271 12.9430 12.9477 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 0.2237 0.4302 ( 4283 PWs) bands (ev): -12.9986 -12.9984 -12.7989 -12.7987 -10.3834 -10.3831 -9.8701 -9.8688 -9.4385 -9.4375 -9.0857 -9.0823 -3.6210 -3.6192 -3.3026 -3.3011 -1.0797 -1.0761 -0.4180 -0.4156 -0.0088 -0.0061 0.2634 0.2646 0.7146 0.7167 1.1496 1.1577 1.3215 1.3255 1.8729 1.8738 2.7877 2.7911 2.9117 2.9167 3.6779 3.6808 3.7558 3.7600 3.9626 3.9701 4.1834 4.1862 5.1274 5.1290 5.3182 5.3188 11.6196 11.6217 12.0524 12.0547 12.2111 12.2150 12.5276 12.5318 12.7679 12.7691 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 0.4474-0.0000 ( 4277 PWs) bands (ev): -13.0784 -13.0784 -12.6615 -12.6613 -10.8036 -10.8030 -10.3537 -10.3523 -8.8078 -8.8009 -8.6622 -8.6533 -3.1207 -3.1197 -2.7014 -2.6997 -1.5660 -1.5654 -1.3923 -1.3831 -0.4527 -0.4486 0.1700 0.1718 0.8732 0.8773 1.1842 1.1945 1.6402 1.6414 1.9364 1.9371 2.7802 2.7815 2.9139 2.9219 3.3284 3.3333 3.5078 3.5121 3.7881 3.7937 4.3216 4.3226 4.8517 4.8549 5.1916 5.1954 12.3229 12.3279 12.4713 12.4748 12.6761 12.6844 13.0564 13.0605 13.6159 13.6188 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 0.4474 0.2151 ( 4273 PWs) bands (ev): -13.0237 -13.0236 -12.6845 -12.6843 -10.6775 -10.6771 -10.2456 -10.2445 -9.0934 -9.0881 -8.8839 -8.8770 -3.0874 -3.0855 -2.5038 -2.5014 -1.6064 -1.6053 -0.9444 -0.9396 -0.2925 -0.2872 0.1205 0.1239 0.7695 0.7717 0.8925 0.8956 1.6689 1.6705 1.9693 1.9712 2.5315 2.5325 2.9607 2.9652 3.4387 3.4408 3.5911 3.5926 3.7803 3.7814 4.3288 4.3290 4.8830 4.8853 5.1664 5.1694 12.1237 12.1271 12.2194 12.2214 12.5264 12.5275 12.9755 12.9800 13.4628 13.4642 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 0.4474 0.4302 ( 4277 PWs) bands (ev): -12.8938 -12.8936 -12.7631 -12.7629 -10.3102 -10.3099 -9.9629 -9.9623 -9.6546 -9.6526 -9.3798 -9.3765 -2.8894 -2.8876 -2.5164 -2.5147 -1.2977 -1.2942 -0.7375 -0.7335 0.0437 0.0478 0.3038 0.3060 0.7663 0.7741 0.9997 1.0078 1.3370 1.3456 1.6446 1.6493 2.4774 2.4786 2.7437 2.7462 3.4814 3.4841 3.5355 3.5372 3.9853 3.9886 4.2379 4.2391 4.9774 4.9787 5.0907 5.0916 12.0319 12.0379 12.2528 12.2579 12.6249 12.6267 12.9621 12.9673 13.0809 13.0816 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 0.1002-0.0000 ( 4268 PWs) bands (ev): -13.2590 -13.2590 -12.6200 -12.6197 -10.7854 -10.7849 -9.8469 -9.8436 -8.9428 -8.9391 -8.7142 -8.7058 -3.3547 -3.3532 -2.9791 -2.9771 -2.3327 -2.3293 -0.9632 -0.9537 -0.1663 -0.1642 -0.0794 -0.0760 0.6388 0.6419 1.3429 1.3537 1.5877 1.5965 2.1043 2.1128 3.0244 3.0326 3.3690 3.3747 3.5311 3.5341 3.7312 3.7382 3.8138 3.8228 4.4190 4.4201 4.7560 4.7585 5.3585 5.3623 11.3773 11.3783 11.9830 11.9885 12.5188 12.5229 13.0481 13.0526 13.5390 13.5397 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 0.1002 0.2151 ( 4273 PWs) bands (ev): -13.1838 -13.1837 -12.6646 -12.6644 -10.6882 -10.6879 -9.7428 -9.7403 -9.2466 -9.2437 -8.8112 -8.8042 -3.5261 -3.5237 -2.8065 -2.8045 -2.2901 -2.2892 -0.6921 -0.6881 -0.0694 -0.0653 0.1988 0.2010 0.6023 0.6053 1.2607 1.2628 1.6727 1.6797 1.9244 1.9265 2.9545 2.9573 3.1594 3.1651 3.5520 3.5567 3.7383 3.7462 3.8514 3.8612 4.3439 4.3454 4.8694 4.8718 5.3570 5.3598 11.7828 11.7833 12.1077 12.1128 12.4589 12.4609 12.7229 12.7271 12.9430 12.9477 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 0.1002 0.4302 ( 4283 PWs) bands (ev): -12.9986 -12.9984 -12.7989 -12.7987 -10.3834 -10.3831 -9.8701 -9.8688 -9.4385 -9.4375 -9.0857 -9.0823 -3.6210 -3.6192 -3.3026 -3.3011 -1.0797 -1.0761 -0.4180 -0.4156 -0.0088 -0.0061 0.2634 0.2646 0.7146 0.7167 1.1496 1.1577 1.3215 1.3255 1.8729 1.8738 2.7877 2.7911 2.9117 2.9167 3.6779 3.6808 3.7558 3.7600 3.9626 3.9701 4.1834 4.1862 5.1274 5.1290 5.3182 5.3188 11.6196 11.6217 12.0524 12.0547 12.2111 12.2150 12.5276 12.5318 12.7679 12.7691 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 0.3239-0.0000 ( 4265 PWs) bands (ev): -13.1476 -13.1475 -12.6249 -12.6249 -10.6014 -10.5999 -10.4909 -10.4899 -8.8118 -8.8048 -8.6462 -8.6373 -3.3413 -3.3391 -2.5531 -2.5486 -1.7093 -1.7049 -1.2972 -1.2881 -0.6235 -0.6156 0.3689 0.3696 0.9221 0.9332 1.0097 1.0154 1.5363 1.5481 2.0553 2.0690 2.8195 2.8265 2.9698 2.9708 3.3373 3.3438 3.7633 3.7676 3.8263 3.8264 4.4122 4.4164 4.5220 4.5234 5.2987 5.3062 12.0519 12.0553 12.2730 12.2794 12.7991 12.8059 13.1233 13.1249 13.5433 13.5446 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 0.3239 0.2151 ( 4283 PWs) bands (ev): -13.0849 -13.0847 -12.6610 -12.6609 -10.4534 -10.4524 -10.3975 -10.3968 -9.0769 -9.0716 -8.8876 -8.8805 -3.3279 -3.3265 -2.1446 -2.1434 -1.9812 -1.9786 -0.8077 -0.8010 -0.4106 -0.4013 0.4499 0.4514 0.4676 0.4708 0.8623 0.8645 1.5520 1.5535 2.1685 2.1744 2.5453 2.5473 2.9647 2.9718 3.5631 3.5692 3.7317 3.7336 3.8704 3.8705 4.4337 4.4347 4.5248 4.5277 5.2698 5.2760 12.0578 12.0581 12.1337 12.1392 12.3368 12.3406 13.1614 13.1622 13.2488 13.2518 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 0.3239 0.4302 ( 4275 PWs) bands (ev): -12.9322 -12.9320 -12.7696 -12.7694 -10.1060 -10.1056 -10.0369 -10.0362 -9.6220 -9.6194 -9.4484 -9.4450 -3.0797 -3.0795 -2.5533 -2.5528 -1.2833 -1.2795 -0.4160 -0.4129 -0.0755 -0.0754 0.3143 0.3258 0.3798 0.3809 1.1190 1.1268 1.1835 1.1916 1.9422 1.9464 2.4062 2.4102 2.6994 2.7039 3.7165 3.7179 3.7847 3.7877 3.9912 3.9915 4.2111 4.2113 4.8071 4.8075 5.1144 5.1176 11.9587 11.9662 12.0408 12.0412 12.5620 12.5623 12.8681 12.8759 13.0136 13.0180 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 0.5476-0.0000 ( 4278 PWs) bands (ev): -12.9924 -12.9923 -12.6510 -12.6509 -11.1320 -11.1313 -10.1548 -10.1528 -8.8087 -8.8018 -8.6910 -8.6821 -3.2850 -3.2832 -2.1245 -2.1208 -1.4449 -1.4362 -1.2909 -1.2870 -0.7946 -0.7909 -0.0134 -0.0073 0.8571 0.8587 1.1523 1.1642 1.5653 1.5752 2.3541 2.3661 2.4021 2.4026 2.8406 2.8462 3.2267 3.2322 3.7352 3.7445 3.8536 3.8605 4.2596 4.2615 4.7491 4.7521 5.0498 5.0569 12.3810 12.3917 12.5430 12.5472 12.9249 12.9275 13.0985 13.1037 13.7890 13.7945 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 0.5476 0.2151 ( 4270 PWs) bands (ev): -12.9481 -12.9479 -12.6705 -12.6705 -10.9762 -10.9759 -10.0619 -10.0604 -9.1375 -9.1322 -8.8893 -8.8823 -3.0035 -3.0027 -2.2372 -2.2339 -1.3374 -1.3344 -0.9340 -0.9308 -0.4948 -0.4900 -0.4166 -0.4134 0.9238 0.9278 1.2175 1.2212 1.3654 1.3697 2.2402 2.2431 2.3241 2.3255 2.8136 2.8148 3.4505 3.4520 3.7207 3.7240 3.8941 3.8953 4.2972 4.2983 4.6897 4.6926 5.0098 5.0163 12.0532 12.0608 12.2553 12.2578 12.5859 12.5886 13.2763 13.2780 13.7263 13.7288 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 0.5476 0.4302 ( 4271 PWs) bands (ev): -12.8427 -12.8425 -12.7360 -12.7358 -10.5260 -10.5253 -9.8930 -9.8911 -9.7242 -9.7231 -9.3314 -9.3281 -2.4891 -2.4880 -2.1584 -2.1564 -1.5743 -1.5729 -1.2167 -1.2154 0.0213 0.0235 0.4239 0.4323 0.8146 0.8212 1.1404 1.1428 1.2342 1.2420 1.7939 1.8027 2.2765 2.2792 2.6401 2.6420 3.6152 3.6160 3.6710 3.6729 4.0672 4.0686 4.2690 4.2704 4.6556 4.6569 4.8469 4.8514 12.1127 12.1154 12.3411 12.3491 12.6305 12.6328 13.0473 13.0502 13.2399 13.2446 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 ( 4265 PWs) bands (ev): -13.0462 -13.0462 -12.6399 -12.6395 -11.2515 -11.2512 -9.7007 -9.6971 -8.9671 -8.9635 -8.7309 -8.7225 -3.4082 -3.4070 -2.4443 -2.4405 -1.7144 -1.7094 -1.1097 -1.0994 -0.4223 -0.4181 -0.2471 -0.2436 0.7078 0.7084 0.9726 0.9841 2.0085 2.0187 2.3742 2.3824 2.5312 2.5326 2.8749 2.8835 3.3130 3.3216 3.7781 3.7922 3.8269 3.8413 4.4276 4.4296 4.8681 4.8714 5.0941 5.0962 11.8802 11.8872 12.2165 12.2197 12.6597 12.6669 13.1775 13.1805 13.6235 13.6269 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 ( 4269 PWs) bands (ev): -12.9920 -12.9919 -12.6634 -12.6630 -11.1163 -11.1162 -9.6347 -9.6317 -9.3049 -9.3017 -8.8255 -8.8185 -3.1274 -3.1251 -2.6132 -2.6100 -1.9365 -1.9333 -0.8174 -0.8131 -0.3576 -0.3544 0.0809 0.0860 0.7562 0.7587 1.2372 1.2430 1.7349 1.7374 2.1815 2.1836 2.4899 2.4916 2.8680 2.8733 3.3449 3.3494 3.7559 3.7636 3.8584 3.8690 4.3593 4.3617 4.8934 4.8952 5.0565 5.0571 11.9792 11.9853 12.3721 12.3756 12.5626 12.5660 12.8092 12.8115 13.2859 13.2879 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 ( 4279 PWs) bands (ev): -12.8655 -12.8652 -12.7402 -12.7398 -10.7085 -10.7080 -10.0650 -10.0636 -9.3643 -9.3631 -9.0721 -9.0688 -3.0960 -3.0930 -2.8193 -2.8164 -1.4299 -1.4264 -0.8663 -0.8635 0.0067 0.0106 0.7017 0.7067 0.9609 0.9639 1.1315 1.1326 1.4584 1.4597 1.5501 1.5601 2.6017 2.6032 2.8232 2.8261 3.4919 3.4928 3.6164 3.6181 3.9916 3.9968 4.1975 4.1989 4.9440 4.9458 5.0036 5.0060 11.7334 11.7351 12.1184 12.1203 12.5582 12.5643 12.8564 12.8620 13.1351 13.1383 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 = 0.2000-0.1235-0.0000 ( 4252 PWs) bands (ev): -13.2141 -13.2141 -12.6169 -12.6164 -11.0666 -11.0662 -9.2209 -9.2200 -9.1080 -9.1052 -8.9533 -8.9487 -3.4254 -3.4246 -2.7603 -2.7572 -2.4783 -2.4745 -0.8234 -0.8194 -0.2579 -0.2576 0.2854 0.2861 0.3030 0.3056 0.7640 0.7649 1.9376 1.9379 2.4508 2.4519 2.9424 2.9430 3.0961 3.0964 3.5672 3.5695 3.8371 3.8374 3.9198 3.9199 4.4208 4.4211 4.8750 4.8762 5.2855 5.2858 11.4482 11.4490 11.6004 11.6075 12.6498 12.6511 12.9779 12.9781 13.5886 13.5908 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 = 0.2000-0.1235 0.2151 ( 4278 PWs) bands (ev): -13.1412 -13.1411 -12.6570 -12.6566 -10.9556 -10.9554 -9.3755 -9.3752 -9.1789 -9.1781 -9.0140 -9.0122 -3.3074 -3.3060 -3.0688 -3.0665 -2.3621 -2.3597 -0.7652 -0.7629 0.0105 0.0117 0.3658 0.3661 0.5367 0.5374 1.1960 1.1975 1.6944 1.6944 2.1347 2.1359 2.9772 2.9784 2.9906 2.9914 3.5311 3.5346 3.7883 3.7899 3.8976 3.8977 4.2800 4.2800 5.0041 5.0047 5.2623 5.2626 11.8693 11.8765 11.8811 11.8812 12.7389 12.7393 12.8986 12.9011 13.0199 13.0218 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 = 0.2000-0.1235 0.4302 ( 4285 PWs) bands (ev): -12.9644 -12.9642 -12.7789 -12.7785 -10.6109 -10.6108 -10.0349 -10.0345 -9.0890 -9.0884 -9.0269 -9.0262 -3.5675 -3.5661 -3.5051 -3.5036 -1.1932 -1.1906 -0.6377 -0.6375 -0.0117 -0.0084 0.4886 0.4896 1.1104 1.1104 1.1893 1.1906 1.3648 1.3648 1.6705 1.6707 2.9169 2.9186 2.9744 2.9774 3.6408 3.6427 3.8221 3.8229 3.8670 3.8670 4.0579 4.0586 5.1864 5.1867 5.2608 5.2614 11.6638 11.6648 11.6790 11.6803 12.4833 12.4913 12.7095 12.7151 12.8993 12.8993 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 0.2004-0.0000 ( 4277 PWs) bands (ev): -13.0784 -13.0784 -12.6615 -12.6613 -10.8036 -10.8030 -10.3537 -10.3523 -8.8078 -8.8009 -8.6622 -8.6533 -3.1207 -3.1197 -2.7014 -2.6997 -1.5660 -1.5654 -1.3923 -1.3831 -0.4527 -0.4486 0.1700 0.1718 0.8732 0.8773 1.1842 1.1945 1.6402 1.6414 1.9364 1.9371 2.7802 2.7815 2.9139 2.9219 3.3284 3.3333 3.5078 3.5121 3.7881 3.7937 4.3216 4.3226 4.8517 4.8549 5.1916 5.1954 12.3229 12.3279 12.4713 12.4748 12.6761 12.6844 13.0564 13.0605 13.6159 13.6188 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 0.2004 0.2151 ( 4273 PWs) bands (ev): -13.0237 -13.0236 -12.6845 -12.6843 -10.6775 -10.6771 -10.2456 -10.2445 -9.0934 -9.0881 -8.8839 -8.8770 -3.0874 -3.0855 -2.5038 -2.5014 -1.6064 -1.6053 -0.9444 -0.9396 -0.2925 -0.2872 0.1205 0.1239 0.7695 0.7717 0.8925 0.8956 1.6689 1.6705 1.9693 1.9712 2.5315 2.5325 2.9607 2.9652 3.4387 3.4408 3.5911 3.5926 3.7803 3.7814 4.3288 4.3290 4.8830 4.8853 5.1664 5.1694 12.1237 12.1271 12.2194 12.2214 12.5264 12.5275 12.9755 12.9800 13.4628 13.4642 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 0.2004 0.4302 ( 4277 PWs) bands (ev): -12.8938 -12.8936 -12.7631 -12.7629 -10.3102 -10.3099 -9.9629 -9.9623 -9.6546 -9.6526 -9.3798 -9.3765 -2.8894 -2.8876 -2.5164 -2.5147 -1.2977 -1.2942 -0.7375 -0.7335 0.0437 0.0478 0.3038 0.3060 0.7663 0.7741 0.9997 1.0078 1.3370 1.3456 1.6446 1.6493 2.4774 2.4786 2.7437 2.7462 3.4814 3.4841 3.5355 3.5372 3.9853 3.9886 4.2379 4.2391 4.9774 4.9787 5.0907 5.0916 12.0319 12.0379 12.2528 12.2579 12.6249 12.6267 12.9621 12.9673 13.0809 13.0816 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 0.4241-0.0000 ( 4278 PWs) bands (ev): -12.9924 -12.9923 -12.6510 -12.6509 -11.1320 -11.1313 -10.1548 -10.1528 -8.8087 -8.8018 -8.6910 -8.6821 -3.2850 -3.2832 -2.1245 -2.1208 -1.4449 -1.4362 -1.2909 -1.2870 -0.7946 -0.7909 -0.0134 -0.0073 0.8571 0.8587 1.1523 1.1642 1.5653 1.5752 2.3541 2.3661 2.4021 2.4026 2.8406 2.8462 3.2267 3.2322 3.7352 3.7445 3.8536 3.8605 4.2596 4.2615 4.7491 4.7521 5.0498 5.0569 12.3810 12.3917 12.5430 12.5472 12.9249 12.9275 13.0985 13.1037 13.7889 13.7943 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 0.4241 0.2151 ( 4270 PWs) bands (ev): -12.9481 -12.9479 -12.6705 -12.6705 -10.9762 -10.9759 -10.0619 -10.0604 -9.1375 -9.1322 -8.8893 -8.8823 -3.0035 -3.0027 -2.2372 -2.2339 -1.3374 -1.3344 -0.9340 -0.9308 -0.4948 -0.4900 -0.4166 -0.4134 0.9238 0.9278 1.2175 1.2212 1.3654 1.3697 2.2402 2.2431 2.3241 2.3255 2.8136 2.8148 3.4505 3.4520 3.7207 3.7240 3.8941 3.8953 4.2972 4.2983 4.6897 4.6926 5.0098 5.0163 12.0532 12.0608 12.2553 12.2578 12.5859 12.5886 13.2763 13.2780 13.7263 13.7288 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 0.4241 0.4302 ( 4271 PWs) bands (ev): -12.8427 -12.8425 -12.7360 -12.7358 -10.5260 -10.5253 -9.8930 -9.8911 -9.7242 -9.7231 -9.3314 -9.3281 -2.4891 -2.4880 -2.1584 -2.1564 -1.5743 -1.5729 -1.2167 -1.2154 0.0213 0.0235 0.4239 0.4323 0.8146 0.8212 1.1404 1.1428 1.2342 1.2420 1.7939 1.8027 2.2765 2.2792 2.6401 2.6420 3.6152 3.6160 3.6710 3.6729 4.0672 4.0686 4.2690 4.2704 4.6556 4.6569 4.8469 4.8514 12.1127 12.1154 12.3411 12.3491 12.6305 12.6328 13.0473 13.0502 13.2399 13.2446 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 0.6478-0.0000 ( 4254 PWs) bands (ev): -12.8748 -12.8747 -12.6321 -12.6321 -11.5728 -11.5726 -9.6199 -9.6161 -8.9876 -8.9840 -8.7470 -8.7384 -3.4714 -3.4702 -1.8681 -1.8638 -1.1516 -1.1412 -1.0237 -1.0198 -0.8367 -0.8357 -0.6297 -0.6268 0.5135 0.5258 1.0102 1.0131 2.0645 2.0659 2.2956 2.3079 2.6925 2.7026 2.7181 2.7333 3.0605 3.0722 3.7667 3.7782 3.8438 3.8528 4.5815 4.5844 4.6929 4.6984 4.9422 4.9458 12.2833 12.2890 12.3014 12.3026 12.8467 12.8477 13.3460 13.3553 13.5599 13.5626 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 0.6478 0.2151 ( 4274 PWs) bands (ev): -12.8446 -12.8445 -12.6477 -12.6477 -11.4015 -11.4015 -9.5478 -9.5448 -9.3754 -9.3726 -8.8383 -8.8313 -2.9598 -2.9597 -2.3599 -2.3558 -1.5648 -1.5644 -0.8686 -0.8684 -0.5172 -0.5138 -0.2840 -0.2751 0.8440 0.8503 1.1026 1.1060 1.9977 1.9986 2.1310 2.1327 2.4890 2.4904 2.6104 2.6138 3.2449 3.2513 3.7218 3.7269 3.9558 3.9598 4.5267 4.5288 4.6645 4.6692 4.8254 4.8278 12.1871 12.1940 12.2079 12.2091 12.8069 12.8078 12.8983 12.9053 13.8982 13.8999 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 0.6478 0.4302 ( 4283 PWs) bands (ev): -12.7720 -12.7719 -12.6965 -12.6964 -10.9079 -10.9074 -10.1662 -10.1648 -9.3452 -9.3446 -9.0728 -9.0696 -2.5698 -2.5684 -2.2520 -2.2515 -1.9655 -1.9642 -1.2236 -1.2232 0.0998 0.1003 0.6567 0.6626 0.9968 0.9973 1.0754 1.0800 1.4840 1.4887 1.9195 1.9291 2.3187 2.3197 2.6238 2.6240 3.5135 3.5169 3.6414 3.6449 4.1639 4.1682 4.4707 4.4744 4.4897 4.4911 4.6092 4.6094 11.8128 11.8141 12.2882 12.2905 12.5059 12.5121 13.0180 13.0254 13.1869 13.1886 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 = 0.4000-0.2470 0.0000 ( 4238 PWs) bands (ev): -12.9154 -12.9154 -12.6245 -12.6242 -11.5934 -11.5933 -9.1924 -9.1920 -9.0788 -9.0758 -8.9711 -8.9670 -3.5392 -3.5386 -1.9302 -1.9262 -1.8421 -1.8373 -0.7883 -0.7813 -0.4884 -0.4847 -0.2579 -0.2578 0.2015 0.2036 0.8313 0.8314 2.1409 2.1410 2.4302 2.4321 2.7342 2.7359 2.7382 2.7393 3.1630 3.1657 3.7175 3.7177 3.8699 3.8703 4.5256 4.5263 4.9211 4.9226 5.0649 5.0651 11.8769 11.8831 12.4621 12.4643 12.5027 12.5039 13.1558 13.1558 13.5193 13.5195 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 = 0.4000-0.2470 0.2151 ( 4273 PWs) bands (ev): -12.8766 -12.8765 -12.6425 -12.6422 -11.4345 -11.4345 -9.4506 -9.4506 -9.1613 -9.1609 -8.9956 -8.9946 -3.0446 -3.0441 -2.3067 -2.3064 -2.3031 -2.3029 -0.7711 -0.7683 -0.2613 -0.2593 0.2360 0.2361 0.6176 0.6182 0.9491 0.9505 2.2193 2.2196 2.2257 2.2271 2.3762 2.3768 2.6810 2.6833 3.1993 3.2006 3.7077 3.7080 3.9181 3.9182 4.4655 4.4663 4.9153 4.9162 4.9397 4.9399 12.0290 12.0360 12.5330 12.5380 12.5755 12.5759 13.0927 13.0947 13.3305 13.3316 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 = 0.4000-0.2470 0.4302 ( 4281 PWs) bands (ev): -12.7874 -12.7872 -12.6987 -12.6984 -10.9648 -10.9646 -10.2391 -10.2388 -9.0902 -9.0899 -9.0269 -9.0265 -2.9412 -2.9403 -2.8414 -2.8402 -1.6809 -1.6796 -0.9664 -0.9662 0.1350 0.1374 0.8767 0.8794 0.9206 0.9215 1.1225 1.1248 1.5186 1.5188 1.7892 1.7900 2.6036 2.6047 2.6916 2.6939 3.3930 3.3935 3.6122 3.6125 4.0314 4.0324 4.2580 4.2593 4.8328 4.8337 4.8696 4.8704 11.7636 11.7643 11.8557 11.8572 12.7511 12.7572 12.8188 12.8225 13.3203 13.3212 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 = 0.4000-0.0233-0.0000 ( 4265 PWs) bands (ev): -13.0462 -13.0462 -12.6399 -12.6395 -11.2515 -11.2512 -9.7007 -9.6971 -8.9671 -8.9635 -8.7309 -8.7225 -3.4082 -3.4070 -2.4443 -2.4405 -1.7144 -1.7094 -1.1097 -1.0994 -0.4223 -0.4181 -0.2471 -0.2436 0.7078 0.7084 0.9726 0.9841 2.0085 2.0187 2.3742 2.3824 2.5312 2.5326 2.8749 2.8835 3.3130 3.3216 3.7781 3.7922 3.8269 3.8413 4.4276 4.4296 4.8681 4.8714 5.0941 5.0962 11.8802 11.8872 12.2165 12.2197 12.6597 12.6669 13.1775 13.1805 13.6235 13.6269 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 = 0.4000-0.0233 0.2151 ( 4269 PWs) bands (ev): -12.9920 -12.9919 -12.6634 -12.6630 -11.1163 -11.1162 -9.6347 -9.6317 -9.3049 -9.3017 -8.8255 -8.8185 -3.1274 -3.1251 -2.6132 -2.6100 -1.9365 -1.9333 -0.8174 -0.8131 -0.3576 -0.3544 0.0809 0.0860 0.7562 0.7587 1.2372 1.2430 1.7349 1.7374 2.1815 2.1836 2.4899 2.4916 2.8680 2.8733 3.3449 3.3494 3.7559 3.7636 3.8584 3.8690 4.3593 4.3617 4.8934 4.8952 5.0565 5.0571 11.9792 11.9853 12.3721 12.3756 12.5626 12.5660 12.8092 12.8115 13.2859 13.2879 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 = 0.4000-0.0233 0.4302 ( 4279 PWs) bands (ev): -12.8655 -12.8652 -12.7402 -12.7398 -10.7085 -10.7080 -10.0650 -10.0636 -9.3643 -9.3631 -9.0721 -9.0688 -3.0960 -3.0930 -2.8193 -2.8164 -1.4299 -1.4264 -0.8663 -0.8635 0.0067 0.0106 0.7017 0.7067 0.9609 0.9639 1.1315 1.1326 1.4584 1.4597 1.5501 1.5601 2.6017 2.6032 2.8232 2.8261 3.4919 3.4928 3.6164 3.6181 3.9916 3.9968 4.1975 4.1989 4.9440 4.9458 5.0036 5.0060 11.7334 11.7351 12.1184 12.1203 12.5582 12.5643 12.8564 12.8620 13.1351 13.1382 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 7.1021 ev ! total energy = -193.21604689 Ry Harris-Foulkes estimate = -193.21604690 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -59.35755726 Ry hartree contribution = 57.45944180 Ry xc contribution = -64.15880735 Ry ewald contribution = -127.15912408 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file Si2N2O.save init_run : 9.88s CPU 21.78s WALL ( 1 calls) electrons : 211.88s CPU 216.83s WALL ( 1 calls) Called by init_run: wfcinit : 4.44s CPU 5.39s WALL ( 1 calls) potinit : 0.32s CPU 1.85s WALL ( 1 calls) Called by electrons: c_bands : 182.85s CPU 184.26s WALL ( 14 calls) sum_band : 22.98s CPU 24.10s WALL ( 14 calls) v_of_rho : 0.31s CPU 1.11s WALL ( 15 calls) v_h : 0.06s CPU 0.06s WALL ( 15 calls) v_xc : 0.25s CPU 0.75s WALL ( 15 calls) newd : 5.12s CPU 5.32s WALL ( 15 calls) mix_rho : 0.41s CPU 1.57s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.51s WALL ( 1131 calls) cegterg : 175.23s CPU 176.44s WALL ( 546 calls) Called by sum_band: sum_band:bec : 3.39s CPU 3.51s WALL ( 546 calls) addusdens : 1.51s CPU 1.60s WALL ( 14 calls) Called by *egterg: h_psi : 88.80s CPU 90.98s WALL ( 2245 calls) s_psi : 14.52s CPU 14.65s WALL ( 2245 calls) g_psi : 0.15s CPU 0.17s WALL ( 1660 calls) cdiaghg : 47.38s CPU 47.01s WALL ( 2206 calls) cegterg:over : 12.54s CPU 12.10s WALL ( 1660 calls) cegterg:upda : 2.36s CPU 2.92s WALL ( 1660 calls) cegterg:last : 1.12s CPU 1.33s WALL ( 552 calls) Called by h_psi: h_psi:vloc : 60.85s CPU 62.05s WALL ( 2245 calls) h_psi:vnl : 27.83s CPU 28.71s WALL ( 2245 calls) add_vuspsi : 10.84s CPU 11.50s WALL ( 2245 calls) General routines calbec : 22.65s CPU 22.79s WALL ( 2791 calls) fft : 0.66s CPU 1.69s WALL ( 449 calls) ffts : 0.03s CPU 0.05s WALL ( 116 calls) fftw : 66.05s CPU 67.43s WALL ( 420548 calls) interpolate : 0.19s CPU 0.21s WALL ( 116 calls) Parallel routines fft_scatter : 41.55s CPU 41.98s WALL ( 421113 calls) PWSCF : 3m50.25s CPU 4m29.85s WALL This run was terminated on: 17:18:38 24Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=