Program PWSCF v.5.1.1 starts on 18Nov2015 at 22:31:50 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 732 116 Sum 2245 1303 379 78529 34777 5479 bravais-lattice index = 14 lattice parameter (alat) = 9.8571 a.u. unit-cell volume = 797.0819 (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)= 9.857064 celldm(2)= 1.000000 celldm(3)= 0.929616 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.445513 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.445513 0.895276 0.000000 ) a(3) = ( 0.000000 0.000000 0.929616 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.497626 -0.000000 ) b(2) = ( 0.000000 1.116974 -0.000000 ) b(3) = ( 0.000000 0.000000 1.075713 ) 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 ) ( 0.4648079 ) 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 0.2151427), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4302853), wk = 0.0160000 k( 4) = ( 0.0000000 0.2233949 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2233949 0.2151427), wk = 0.0320000 k( 6) = ( 0.0000000 0.2233949 0.4302853), wk = 0.0320000 k( 7) = ( 0.0000000 0.4467897 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4467897 0.2151427), wk = 0.0320000 k( 9) = ( 0.0000000 0.4467897 0.4302853), wk = 0.0320000 k( 10) = ( 0.2000000 0.0995252 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.0995252 0.2151427), wk = 0.0320000 k( 12) = ( 0.2000000 0.0995252 0.4302853), wk = 0.0320000 k( 13) = ( 0.2000000 0.3229201 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.3229201 0.2151427), wk = 0.0320000 k( 15) = ( 0.2000000 0.3229201 0.4302853), wk = 0.0320000 k( 16) = ( 0.2000000 0.5463149 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.5463149 0.2151427), wk = 0.0320000 k( 18) = ( 0.2000000 0.5463149 0.4302853), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3472645 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3472645 0.2151427), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3472645 0.4302853), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1238697 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1238697 0.2151427), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1238697 0.4302853), wk = 0.0320000 k( 25) = ( 0.4000000 0.1990504 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.1990504 0.2151427), wk = 0.0320000 k( 27) = ( 0.4000000 0.1990504 0.4302853), wk = 0.0320000 k( 28) = ( 0.4000000 0.4224453 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4224453 0.2151427), wk = 0.0320000 k( 30) = ( 0.4000000 0.4224453 0.4302853), wk = 0.0320000 k( 31) = ( 0.4000000 0.6458402 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.6458402 0.2151427), wk = 0.0320000 k( 33) = ( 0.4000000 0.6458402 0.4302853), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2477393 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2477393 0.2151427), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2477393 0.4302853), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0243444 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.0243444 0.2151427), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0243444 0.4302853), 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: 34777 G-vectors FFT dimensions: ( 45, 45, 40) 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 ( 1639) G-vector shells 0.01 Mb ( 817) 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 71.4 secs per-process dynamical memory: 48.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 93.2 secs total energy = -192.94992848 Ry Harris-Foulkes estimate = -194.08037897 Ry estimated scf accuracy < 2.87575892 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.99E-03, avg # of iterations = 2.0 total cpu time spent up to now is 103.9 secs total energy = -193.07922227 Ry Harris-Foulkes estimate = -193.21994166 Ry estimated scf accuracy < 0.35406414 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.38E-04, avg # of iterations = 4.2 total cpu time spent up to now is 121.6 secs total energy = -193.21782431 Ry Harris-Foulkes estimate = -193.23885611 Ry estimated scf accuracy < 0.09955024 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.07E-04, avg # of iterations = 2.4 total cpu time spent up to now is 132.2 secs total energy = -193.19694396 Ry Harris-Foulkes estimate = -193.22032678 Ry estimated scf accuracy < 0.05022502 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 4.8 total cpu time spent up to now is 152.8 secs total energy = -193.21156178 Ry Harris-Foulkes estimate = -193.25467488 Ry estimated scf accuracy < 0.12350721 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 3.6 total cpu time spent up to now is 165.8 secs total energy = -193.21747043 Ry Harris-Foulkes estimate = -193.22199362 Ry estimated scf accuracy < 0.01480876 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.09E-05, avg # of iterations = 2.6 total cpu time spent up to now is 177.6 secs total energy = -193.21968473 Ry Harris-Foulkes estimate = -193.22007594 Ry estimated scf accuracy < 0.00192720 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.01E-06, avg # of iterations = 5.3 total cpu time spent up to now is 193.9 secs total energy = -193.22015642 Ry Harris-Foulkes estimate = -193.22021871 Ry estimated scf accuracy < 0.00021132 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.40E-07, avg # of iterations = 2.6 total cpu time spent up to now is 205.8 secs total energy = -193.22018621 Ry Harris-Foulkes estimate = -193.22019356 Ry estimated scf accuracy < 0.00002620 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.46E-08, avg # of iterations = 3.0 total cpu time spent up to now is 218.9 secs total energy = -193.22019874 Ry Harris-Foulkes estimate = -193.22019869 Ry estimated scf accuracy < 0.00000169 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.51E-09, avg # of iterations = 2.8 total cpu time spent up to now is 231.5 secs total energy = -193.22019799 Ry Harris-Foulkes estimate = -193.22019950 Ry estimated scf accuracy < 0.00000339 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.51E-09, avg # of iterations = 3.1 total cpu time spent up to now is 245.6 secs total energy = -193.22019862 Ry Harris-Foulkes estimate = -193.22019862 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.18E-11, avg # of iterations = 3.1 total cpu time spent up to now is 260.3 secs total energy = -193.22019863 Ry Harris-Foulkes estimate = -193.22019863 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.19E-11, avg # of iterations = 1.0 total cpu time spent up to now is 271.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4319 PWs) bands (ev): -13.6511 -13.6511 -13.0594 -13.0594 -10.8799 -10.8799 -9.1613 -9.1613 -9.1265 -9.1265 -9.0118 -9.0118 -3.6513 -3.6513 -3.2582 -3.2582 -2.8947 -2.8947 -0.8959 -0.8959 -0.1382 -0.1382 -0.1029 -0.1029 0.3487 0.3487 0.9203 0.9203 1.4196 1.4196 2.2869 2.2869 2.8232 2.8232 3.2646 3.2646 3.4474 3.4474 3.6610 3.6610 3.8998 3.8998 4.2965 4.2965 4.5518 4.5518 5.4366 5.4366 10.6439 10.6439 11.8985 11.8985 12.1153 12.1153 13.0592 13.0592 13.4558 13.4558 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 ( 4338 PWs) bands (ev): -13.5838 -13.5838 -13.1039 -13.1039 -10.7780 -10.7780 -9.3197 -9.3197 -9.1204 -9.1204 -9.0917 -9.0917 -3.8423 -3.8423 -3.5874 -3.5874 -2.2920 -2.2920 -0.9045 -0.9045 -0.1713 -0.1713 -0.0495 -0.0495 0.8132 0.8132 1.1950 1.1950 1.3643 1.3643 2.0641 2.0641 2.8084 2.8084 3.3014 3.3014 3.3910 3.3910 3.4960 3.4960 3.6383 3.6383 4.2252 4.2252 4.7222 4.7222 5.4186 5.4186 11.1540 11.1540 11.9710 11.9710 12.5467 12.5467 12.8086 12.8086 12.8787 12.8787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4303 ( 4340 PWs) bands (ev): -13.4170 -13.4170 -13.2329 -13.2329 -10.4611 -10.4611 -9.9313 -9.9313 -9.0475 -9.0475 -9.0362 -9.0362 -4.1131 -4.1131 -4.0397 -4.0397 -0.8723 -0.8723 -0.7435 -0.7435 -0.4372 -0.4372 0.1221 0.1221 0.7945 0.7945 1.0896 1.0896 1.6192 1.6192 1.8808 1.8808 2.7025 2.7025 2.7426 2.7426 3.4753 3.4753 3.5885 3.5885 3.7444 3.7444 4.0629 4.0629 5.0822 5.0822 5.3462 5.3462 11.4596 11.4596 11.4660 11.4660 12.0160 12.0160 12.0187 12.0187 12.5667 12.5667 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 0.2234-0.0000 ( 4324 PWs) bands (ev): -13.5806 -13.5805 -13.0671 -13.0669 -10.8748 -10.8747 -9.8267 -9.8242 -8.9608 -8.9573 -8.7001 -8.6924 -3.6615 -3.6598 -3.0063 -3.0043 -2.5039 -2.5031 -0.9670 -0.9597 -0.3204 -0.3170 -0.1652 -0.1641 0.2085 0.2121 1.3119 1.3187 1.4129 1.4246 2.1178 2.1251 2.7671 2.7778 3.0944 3.1004 3.2166 3.2220 3.4742 3.4781 3.8208 3.8262 4.3077 4.3090 4.5586 4.5611 5.3256 5.3292 11.1579 11.1585 11.9307 11.9355 12.4110 12.4123 13.1248 13.1259 13.2989 13.3052 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 0.2234 0.2151 ( 4342 PWs) bands (ev): -13.5205 -13.5204 -13.1044 -13.1042 -10.7661 -10.7660 -9.7226 -9.7207 -9.2617 -9.2588 -8.7952 -8.7888 -3.7984 -3.7963 -3.0821 -3.0797 -2.1619 -2.1607 -0.8594 -0.8561 -0.2839 -0.2800 0.0308 0.0323 0.4031 0.4096 1.0581 1.0617 1.6880 1.6948 1.9675 1.9699 2.7225 2.7276 2.9898 2.9942 3.2277 3.2335 3.4957 3.5010 3.6569 3.6645 4.2231 4.2245 4.6927 4.6950 5.2936 5.2961 11.5719 11.5728 11.9770 11.9815 12.3025 12.3050 12.7372 12.7410 12.8464 12.8501 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 0.2234 0.4303 ( 4344 PWs) bands (ev): -13.3734 -13.3732 -13.2140 -13.2138 -10.4332 -10.4326 -9.8929 -9.8914 -9.4185 -9.4175 -9.0668 -9.0635 -3.8538 -3.8519 -3.5486 -3.5469 -0.9874 -0.9826 -0.7021 -0.7003 -0.3103 -0.3057 0.1147 0.1166 0.6119 0.6143 1.1183 1.1251 1.3405 1.3446 1.8596 1.8606 2.5986 2.6031 2.7353 2.7423 3.3570 3.3617 3.4677 3.4745 3.7371 3.7425 4.0370 4.0387 4.9760 4.9774 5.2032 5.2037 11.4135 11.4166 11.8846 11.8884 12.0560 12.0589 12.3404 12.3446 12.6109 12.6121 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 0.4468-0.0000 ( 4327 PWs) bands (ev): -13.4384 -13.4383 -13.1006 -13.1005 -10.8214 -10.8212 -10.3795 -10.3786 -8.8157 -8.8091 -8.6572 -8.6489 -3.3252 -3.3238 -2.8115 -2.8091 -1.7599 -1.7572 -1.3495 -1.3399 -0.6457 -0.6413 -0.1046 -0.1031 0.5149 0.5193 0.9692 0.9780 1.6527 1.6543 1.8831 1.8834 2.5494 2.5498 2.7329 2.7402 3.1968 3.2036 3.3287 3.3355 3.6709 3.6797 4.1773 4.1788 4.6751 4.6784 5.0886 5.0924 12.1566 12.1607 12.3624 12.3690 12.6802 12.6904 12.8231 12.8263 13.4605 13.4622 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 0.4468 0.2151 ( 4338 PWs) bands (ev): -13.3955 -13.3954 -13.1214 -13.1213 -10.6918 -10.6918 -10.2633 -10.2625 -9.0981 -9.0929 -8.8768 -8.8701 -3.3067 -3.3047 -2.7021 -2.6997 -1.6837 -1.6830 -0.9829 -0.9783 -0.4411 -0.4358 -0.0584 -0.0539 0.4117 0.4131 0.6983 0.7016 1.6080 1.6091 1.9131 1.9143 2.3344 2.3355 2.8079 2.8118 3.2836 3.2864 3.4431 3.4456 3.5917 3.5931 4.1893 4.1902 4.6870 4.6894 5.0452 5.0481 12.0363 12.0390 12.0713 12.0751 12.3200 12.3224 12.9154 12.9193 13.3525 13.3548 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 0.4468 0.4303 ( 4339 PWs) bands (ev): -13.2932 -13.2930 -13.1880 -13.1879 -10.3170 -10.3162 -9.9630 -9.9624 -9.6591 -9.6570 -9.3734 -9.3699 -3.1295 -3.1274 -2.8103 -2.8084 -1.2924 -1.2886 -0.8447 -0.8410 -0.1486 -0.1436 0.1567 0.1596 0.5362 0.5459 0.8412 0.8487 1.2818 1.2885 1.5826 1.5872 2.3462 2.3477 2.6443 2.6473 3.2907 3.2919 3.3309 3.3334 3.7600 3.7634 4.0711 4.0716 4.7738 4.7748 4.9239 4.9248 11.8540 11.8621 12.1585 12.1654 12.4484 12.4507 12.8277 12.8319 12.9205 12.9229 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 0.0995-0.0000 ( 4324 PWs) bands (ev): -13.5806 -13.5805 -13.0671 -13.0669 -10.8748 -10.8747 -9.8267 -9.8242 -8.9608 -8.9573 -8.7001 -8.6924 -3.6615 -3.6598 -3.0063 -3.0043 -2.5039 -2.5031 -0.9670 -0.9597 -0.3204 -0.3170 -0.1652 -0.1641 0.2085 0.2121 1.3119 1.3187 1.4129 1.4246 2.1178 2.1251 2.7671 2.7778 3.0944 3.1004 3.2166 3.2220 3.4742 3.4781 3.8208 3.8262 4.3077 4.3090 4.5586 4.5611 5.3256 5.3292 11.1579 11.1585 11.9307 11.9355 12.4110 12.4123 13.1248 13.1259 13.2989 13.3052 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 0.0995 0.2151 ( 4342 PWs) bands (ev): -13.5205 -13.5204 -13.1044 -13.1042 -10.7661 -10.7660 -9.7226 -9.7207 -9.2617 -9.2588 -8.7952 -8.7888 -3.7984 -3.7963 -3.0821 -3.0797 -2.1619 -2.1607 -0.8594 -0.8561 -0.2839 -0.2800 0.0308 0.0323 0.4031 0.4096 1.0581 1.0617 1.6880 1.6948 1.9675 1.9699 2.7225 2.7276 2.9898 2.9942 3.2277 3.2335 3.4957 3.5010 3.6569 3.6645 4.2231 4.2245 4.6927 4.6950 5.2936 5.2961 11.5719 11.5728 11.9770 11.9815 12.3025 12.3050 12.7372 12.7410 12.8464 12.8501 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 0.0995 0.4303 ( 4344 PWs) bands (ev): -13.3734 -13.3732 -13.2140 -13.2138 -10.4332 -10.4326 -9.8929 -9.8914 -9.4185 -9.4175 -9.0668 -9.0635 -3.8538 -3.8519 -3.5486 -3.5469 -0.9874 -0.9826 -0.7021 -0.7003 -0.3103 -0.3057 0.1147 0.1166 0.6119 0.6143 1.1183 1.1251 1.3405 1.3446 1.8596 1.8606 2.5986 2.6031 2.7353 2.7423 3.3570 3.3617 3.4677 3.4745 3.7371 3.7425 4.0370 4.0387 4.9760 4.9774 5.2032 5.2037 11.4135 11.4166 11.8846 11.8884 12.0560 12.0589 12.3404 12.3446 12.6109 12.6121 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 0.3229-0.0000 ( 4329 PWs) bands (ev): -13.4945 -13.4944 -13.0732 -13.0732 -10.5802 -10.5793 -10.5596 -10.5592 -8.8179 -8.8112 -8.6435 -8.6352 -3.6180 -3.6162 -2.3894 -2.3848 -2.1220 -2.1192 -1.2327 -1.2233 -0.8137 -0.8054 0.1153 0.1173 0.6442 0.6503 0.6808 0.6908 1.5287 1.5391 2.1526 2.1648 2.5975 2.6076 2.7034 2.7038 3.1173 3.1277 3.6305 3.6309 3.6960 3.7022 4.1434 4.1457 4.4559 4.4576 5.2082 5.2150 11.8220 11.8241 12.2079 12.2162 12.8635 12.8697 13.0007 13.0071 13.3783 13.3800 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 0.3229 0.2151 ( 4332 PWs) bands (ev): -13.4446 -13.4445 -13.1035 -13.1034 -10.4554 -10.4552 -10.4335 -10.4331 -9.0810 -9.0757 -8.8827 -8.8760 -3.5805 -3.5793 -2.3505 -2.3485 -2.0070 -2.0056 -0.8266 -0.8208 -0.5870 -0.5771 0.2620 0.2661 0.3207 0.3253 0.4817 0.4853 1.4885 1.4914 2.2171 2.2228 2.3377 2.3410 2.7735 2.7809 3.2456 3.2520 3.6213 3.6216 3.6933 3.6936 4.2714 4.2733 4.3719 4.3730 5.1577 5.1634 11.9096 11.9098 11.9685 11.9759 12.2700 12.2755 13.0705 13.0714 13.2271 13.2272 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 0.3229 0.4303 ( 4342 PWs) bands (ev): -13.3232 -13.3231 -13.1927 -13.1926 -10.1387 -10.1378 -10.0215 -10.0205 -9.6324 -9.6296 -9.4385 -9.4349 -3.3277 -3.3273 -2.8458 -2.8451 -1.2327 -1.2297 -0.4765 -0.4755 -0.3025 -0.3023 0.0677 0.0677 0.2092 0.2208 1.0415 1.0487 1.1005 1.1093 1.9436 1.9473 2.2417 2.2475 2.5645 2.5713 3.3714 3.3741 3.4974 3.5022 3.8486 3.8491 4.1227 4.1230 4.6011 4.6012 4.9542 4.9571 11.7604 11.7700 11.9806 11.9816 12.4497 12.4510 12.6842 12.6949 12.8939 12.8986 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 0.5463-0.0000 ( 4325 PWs) bands (ev): -13.3733 -13.3732 -13.0939 -13.0939 -11.1200 -11.1198 -10.1833 -10.1821 -8.8202 -8.8136 -8.6822 -8.6738 -3.4304 -3.4289 -2.2179 -2.2161 -1.5521 -1.5453 -1.4350 -1.4332 -1.0627 -1.0581 -0.2426 -0.2362 0.4976 0.5003 1.1528 1.1638 1.3572 1.3667 2.2169 2.2208 2.3533 2.3550 2.7060 2.7123 3.1003 3.1036 3.5137 3.5250 3.6309 3.6398 4.0876 4.0898 4.7028 4.7048 4.9351 4.9410 12.2533 12.2659 12.4788 12.4857 12.7613 12.7679 12.9061 12.9107 13.6705 13.6740 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 0.5463 0.2151 ( 4329 PWs) bands (ev): -13.3383 -13.3381 -13.1117 -13.1116 -10.9641 -10.9640 -10.0826 -10.0818 -9.1435 -9.1384 -8.8787 -8.8720 -3.1911 -3.1899 -2.3566 -2.3536 -1.6402 -1.6371 -0.9718 -0.9681 -0.6265 -0.6209 -0.5630 -0.5582 0.5832 0.5885 1.0826 1.0860 1.2317 1.2367 2.0722 2.0727 2.3114 2.3127 2.7083 2.7099 3.2894 3.2914 3.4713 3.4770 3.6918 3.6938 4.1277 4.1292 4.6157 4.6180 4.8770 4.8825 11.9064 11.9166 12.1734 12.1755 12.4581 12.4608 13.0771 13.0802 13.5139 13.5169 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 0.5463 0.4303 ( 4343 PWs) bands (ev): -13.2544 -13.2542 -13.1675 -13.1674 -10.5159 -10.5148 -9.8899 -9.8881 -9.7278 -9.7269 -9.3233 -9.3198 -2.7493 -2.7481 -2.4222 -2.4209 -1.7142 -1.7127 -1.3252 -1.3246 -0.0830 -0.0803 0.3616 0.3696 0.6274 0.6319 0.9385 0.9445 1.0884 1.0900 1.7415 1.7494 2.1686 2.1723 2.5704 2.5736 3.3535 3.3542 3.4259 3.4276 3.8980 3.8990 4.1439 4.1460 4.4841 4.4857 4.6765 4.6805 12.0110 12.0154 12.1483 12.1582 12.4771 12.4800 12.9360 12.9429 13.0585 13.0604 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 = 0.2000-0.3473 0.0000 ( 4333 PWs) bands (ev): -13.4084 -13.4083 -13.0847 -13.0844 -11.2864 -11.2863 -9.6922 -9.6894 -8.9856 -8.9821 -8.7160 -8.7082 -3.4711 -3.4692 -2.7363 -2.7324 -1.9109 -1.9068 -1.1290 -1.1203 -0.6564 -0.6517 -0.4413 -0.4388 0.4396 0.4413 0.9678 0.9796 1.7364 1.7430 2.3561 2.3568 2.4274 2.4327 2.7153 2.7246 3.0958 3.1050 3.4665 3.4750 3.6617 3.6705 4.3681 4.3702 4.7120 4.7158 5.0802 5.0829 11.7380 11.7430 12.0420 12.0434 12.5234 12.5275 13.0017 13.0156 13.4133 13.4155 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 = 0.2000-0.3473 0.2151 ( 4337 PWs) bands (ev): -13.3670 -13.3668 -13.1053 -13.1051 -11.1443 -11.1441 -9.6246 -9.6223 -9.3155 -9.3123 -8.8071 -8.8006 -3.2989 -3.2960 -2.8413 -2.8381 -1.9880 -1.9848 -1.0783 -1.0742 -0.6143 -0.6094 0.0362 0.0438 0.5014 0.5047 1.1872 1.1934 1.5162 1.5198 2.2518 2.2548 2.3466 2.3485 2.7654 2.7710 3.1085 3.1153 3.4593 3.4655 3.6063 3.6139 4.2663 4.2688 4.7522 4.7545 5.0024 5.0034 11.8152 11.8211 12.2204 12.2277 12.4103 12.4119 12.6316 12.6345 13.1307 13.1340 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 = 0.2000-0.3473 0.4303 ( 4338 PWs) bands (ev): -13.2693 -13.2691 -13.1695 -13.1692 -10.7229 -10.7223 -10.0724 -10.0709 -9.3455 -9.3444 -9.0503 -9.0469 -3.2940 -3.2907 -3.0568 -3.0535 -1.5337 -1.5302 -1.1929 -1.1908 -0.1303 -0.1256 0.6035 0.6065 0.8940 0.8976 1.0094 1.0103 1.3012 1.3040 1.5169 1.5243 2.4969 2.4982 2.7429 2.7452 3.2755 3.2778 3.3348 3.3363 3.7448 3.7484 4.0343 4.0355 4.8205 4.8224 4.8985 4.9003 11.5425 11.5449 11.9399 11.9411 12.3496 12.3550 12.5863 12.5944 12.9835 12.9849 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 = 0.2000-0.1239-0.0000 ( 4334 PWs) bands (ev): -13.5400 -13.5399 -13.0653 -13.0649 -11.1466 -11.1466 -9.1446 -9.1415 -9.1387 -9.1385 -8.9822 -8.9780 -3.4767 -3.4748 -3.1993 -3.1962 -2.4938 -2.4905 -1.0068 -1.0026 -0.3622 -0.3579 0.1281 0.1284 0.1476 0.1479 0.7271 0.7286 1.6513 1.6514 2.5020 2.5030 2.7171 2.7180 2.8765 2.8786 3.2030 3.2032 3.5708 3.5711 3.8140 3.8153 4.3457 4.3463 4.7403 4.7407 5.2825 5.2827 11.2197 11.2200 11.4617 11.4671 12.4725 12.4752 13.1689 13.1703 13.3096 13.3098 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 = 0.2000-0.1239 0.2151 ( 4331 PWs) bands (ev): -13.4829 -13.4827 -13.0988 -13.0984 -11.0248 -11.0247 -9.3953 -9.3950 -9.1073 -9.1068 -9.0395 -9.0379 -3.4771 -3.4751 -3.4280 -3.4255 -2.2441 -2.2413 -1.0267 -1.0241 -0.3628 -0.3587 0.2024 0.2028 0.5995 0.6001 1.1536 1.1551 1.4390 1.4391 2.2794 2.2798 2.7695 2.7711 2.8414 2.8415 3.2199 3.2214 3.5478 3.5494 3.5685 3.5688 4.1790 4.1794 4.8810 4.8810 5.2272 5.2274 11.6648 11.6652 11.6656 11.6711 12.6789 12.6796 12.7493 12.7504 13.0122 13.0127 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 = 0.2000-0.1239 0.4303 ( 4347 PWs) bands (ev): -13.3447 -13.3444 -13.1980 -13.1977 -10.6545 -10.6542 -10.0570 -10.0566 -9.0428 -9.0423 -9.0195 -9.0188 -3.7626 -3.7619 -3.7595 -3.7587 -1.2120 -1.2082 -0.9689 -0.9687 -0.2568 -0.2518 0.3733 0.3741 1.0157 1.0161 1.1979 1.1985 1.3349 1.3360 1.6205 1.6217 2.7828 2.7834 2.8228 2.8250 3.3682 3.3692 3.4987 3.4995 3.6072 3.6075 3.9124 3.9125 5.0741 5.0741 5.1793 5.1797 11.4341 11.4349 11.5109 11.5118 12.2417 12.2505 12.4088 12.4163 12.7306 12.7324 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 0.1991-0.0000 ( 4327 PWs) bands (ev): -13.4384 -13.4383 -13.1006 -13.1005 -10.8214 -10.8212 -10.3795 -10.3786 -8.8157 -8.8091 -8.6572 -8.6489 -3.3252 -3.3238 -2.8115 -2.8091 -1.7599 -1.7572 -1.3495 -1.3399 -0.6457 -0.6413 -0.1046 -0.1031 0.5149 0.5193 0.9692 0.9780 1.6527 1.6543 1.8831 1.8834 2.5494 2.5498 2.7329 2.7402 3.1968 3.2036 3.3287 3.3355 3.6709 3.6797 4.1773 4.1788 4.6751 4.6784 5.0886 5.0924 12.1566 12.1607 12.3624 12.3690 12.6802 12.6904 12.8231 12.8262 13.4605 13.4622 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 0.1991 0.2151 ( 4338 PWs) bands (ev): -13.3955 -13.3954 -13.1214 -13.1213 -10.6918 -10.6918 -10.2633 -10.2625 -9.0981 -9.0929 -8.8768 -8.8701 -3.3067 -3.3047 -2.7021 -2.6997 -1.6837 -1.6830 -0.9829 -0.9783 -0.4411 -0.4358 -0.0584 -0.0539 0.4117 0.4131 0.6983 0.7016 1.6080 1.6091 1.9131 1.9143 2.3344 2.3355 2.8079 2.8118 3.2836 3.2864 3.4431 3.4456 3.5917 3.5931 4.1893 4.1902 4.6870 4.6894 5.0452 5.0481 12.0363 12.0390 12.0713 12.0751 12.3200 12.3224 12.9154 12.9193 13.3526 13.3548 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 0.1991 0.4303 ( 4339 PWs) bands (ev): -13.2932 -13.2930 -13.1880 -13.1879 -10.3170 -10.3162 -9.9630 -9.9624 -9.6591 -9.6570 -9.3734 -9.3699 -3.1295 -3.1274 -2.8103 -2.8084 -1.2924 -1.2886 -0.8447 -0.8410 -0.1486 -0.1436 0.1567 0.1596 0.5362 0.5459 0.8412 0.8487 1.2818 1.2885 1.5826 1.5872 2.3462 2.3477 2.6443 2.6473 3.2907 3.2919 3.3309 3.3334 3.7600 3.7634 4.0711 4.0716 4.7738 4.7748 4.9239 4.9248 11.8540 11.8621 12.1585 12.1654 12.4484 12.4507 12.8278 12.8319 12.9205 12.9229 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 0.4224-0.0000 ( 4325 PWs) bands (ev): -13.3733 -13.3732 -13.0939 -13.0939 -11.1200 -11.1198 -10.1833 -10.1821 -8.8202 -8.8136 -8.6822 -8.6738 -3.4304 -3.4289 -2.2179 -2.2161 -1.5521 -1.5453 -1.4350 -1.4332 -1.0627 -1.0581 -0.2426 -0.2362 0.4976 0.5003 1.1528 1.1638 1.3572 1.3667 2.2169 2.2208 2.3533 2.3550 2.7060 2.7123 3.1003 3.1036 3.5137 3.5250 3.6309 3.6398 4.0876 4.0898 4.7028 4.7048 4.9351 4.9410 12.2533 12.2659 12.4788 12.4857 12.7613 12.7679 12.9061 12.9107 13.6705 13.6740 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 0.4224 0.2151 ( 4329 PWs) bands (ev): -13.3383 -13.3381 -13.1117 -13.1116 -10.9641 -10.9640 -10.0826 -10.0818 -9.1435 -9.1384 -8.8787 -8.8720 -3.1911 -3.1899 -2.3566 -2.3536 -1.6402 -1.6371 -0.9718 -0.9681 -0.6265 -0.6209 -0.5630 -0.5582 0.5832 0.5885 1.0826 1.0860 1.2317 1.2367 2.0722 2.0727 2.3114 2.3127 2.7083 2.7099 3.2894 3.2914 3.4713 3.4770 3.6918 3.6938 4.1277 4.1292 4.6157 4.6180 4.8770 4.8825 11.9064 11.9166 12.1734 12.1755 12.4581 12.4608 13.0771 13.0802 13.5139 13.5169 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 0.4224 0.4303 ( 4343 PWs) bands (ev): -13.2544 -13.2542 -13.1675 -13.1674 -10.5159 -10.5148 -9.8899 -9.8881 -9.7278 -9.7269 -9.3233 -9.3198 -2.7493 -2.7481 -2.4222 -2.4209 -1.7142 -1.7127 -1.3252 -1.3246 -0.0830 -0.0803 0.3616 0.3696 0.6274 0.6319 0.9385 0.9445 1.0884 1.0900 1.7415 1.7494 2.1686 2.1723 2.5704 2.5736 3.3535 3.3542 3.4259 3.4276 3.8980 3.8990 4.1439 4.1460 4.4841 4.4857 4.6765 4.6805 12.0110 12.0154 12.1483 12.1582 12.4771 12.4800 12.9360 12.9429 13.0585 13.0604 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 0.6458-0.0000 ( 4322 PWs) bands (ev): -13.2842 -13.2842 -13.0814 -13.0814 -11.5509 -11.5509 -9.6122 -9.6093 -9.0088 -9.0053 -8.7297 -8.7217 -3.5258 -3.5250 -2.0717 -2.0674 -1.3562 -1.3559 -1.2792 -1.2748 -0.9773 -0.9668 -0.9486 -0.9458 0.5801 0.5922 0.7507 0.7543 1.9772 1.9778 2.0717 2.0787 2.4897 2.4990 2.7967 2.8092 2.9459 2.9540 3.4221 3.4223 3.5499 3.5506 4.5193 4.5225 4.6010 4.6061 4.9483 4.9521 11.9988 11.9997 12.3508 12.3512 12.6049 12.6129 12.9532 12.9647 13.3965 13.3966 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 0.6458 0.2151 ( 4349 PWs) bands (ev): -13.2596 -13.2595 -13.0952 -13.0952 -11.3819 -11.3818 -9.5359 -9.5337 -9.3875 -9.3848 -8.8178 -8.8113 -3.0713 -3.0710 -2.4730 -2.4690 -1.7239 -1.7224 -1.4232 -1.4231 -0.7364 -0.7334 -0.2554 -0.2462 0.8151 0.8216 0.8514 0.8557 1.8440 1.8463 2.0125 2.0138 2.5085 2.5119 2.6166 2.6181 2.9815 2.9897 3.3772 3.3786 3.6722 3.6746 4.4640 4.4663 4.5404 4.5448 4.8086 4.8111 11.9405 11.9454 12.2126 12.2132 12.5206 12.5322 12.6849 12.6852 13.6742 13.6760 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 0.6458 0.4303 ( 4354 PWs) bands (ev): -13.2001 -13.2001 -13.1371 -13.1371 -10.8947 -10.8941 -10.1639 -10.1624 -9.3250 -9.3250 -9.0491 -9.0459 -2.6722 -2.6703 -2.3685 -2.3680 -2.2555 -2.2544 -1.6968 -1.6965 0.0301 0.0307 0.5917 0.5976 0.8993 0.8998 1.0335 1.0348 1.3026 1.3045 1.7861 1.7974 2.2491 2.2511 2.5697 2.5706 3.2604 3.2647 3.3334 3.3344 3.9201 3.9245 4.2857 4.2892 4.4391 4.4406 4.5727 4.5727 11.6517 11.6542 12.1466 12.1494 12.2297 12.2358 12.6474 12.6571 13.1193 13.1216 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 = 0.4000-0.2477-0.0000 ( 4318 PWs) bands (ev): -13.3093 -13.3092 -13.0745 -13.0743 -11.5963 -11.5962 -9.1264 -9.1258 -9.1033 -9.1005 -8.9964 -8.9925 -3.5694 -3.5682 -2.2170 -2.2119 -2.0391 -2.0350 -1.1926 -1.1855 -0.7399 -0.7339 -0.2245 -0.2231 0.1839 0.1859 0.6678 0.6679 2.0691 2.0693 2.1431 2.1447 2.5266 2.5291 2.7334 2.7345 3.0845 3.0868 3.3733 3.3739 3.6181 3.6194 4.4523 4.4527 4.8502 4.8512 5.0691 5.0693 11.6381 11.6423 12.2297 12.2305 12.3255 12.3257 12.9586 12.9593 13.7788 13.7809 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 = 0.4000-0.2477 0.2151 ( 4341 PWs) bands (ev): -13.2798 -13.2796 -13.0903 -13.0900 -11.4347 -11.4346 -9.4654 -9.4653 -9.0999 -9.0996 -9.0095 -9.0086 -3.1547 -3.1536 -2.5711 -2.5681 -2.3411 -2.3386 -1.2533 -1.2499 -0.5921 -0.5886 0.2934 0.2939 0.5533 0.5542 0.7981 0.7998 1.9621 1.9632 2.1929 2.1931 2.5299 2.5323 2.6048 2.6066 2.8817 2.8835 3.3623 3.3629 3.6427 3.6431 4.3624 4.3628 4.8442 4.8446 4.9137 4.9139 11.8082 11.8139 12.2681 12.2682 12.3577 12.3619 12.9837 12.9869 13.1575 13.1583 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 = 0.4000-0.2477 0.4303 ( 4348 PWs) bands (ev): -13.2101 -13.2099 -13.1379 -13.1377 -10.9622 -10.9619 -10.2412 -10.2409 -9.0459 -9.0456 -9.0118 -9.0114 -3.0860 -3.0847 -3.0221 -3.0206 -1.9008 -1.8997 -1.4268 -1.4262 0.0106 0.0133 0.8079 0.8106 0.8542 0.8548 1.0563 1.0594 1.5186 1.5201 1.5745 1.5752 2.5653 2.5659 2.6366 2.6385 3.1080 3.1085 3.3121 3.3125 3.7939 3.7945 4.0944 4.0951 4.7836 4.7842 4.8021 4.8026 11.5800 11.5808 11.7004 11.7020 12.3357 12.3406 12.4522 12.4568 13.1926 13.1937 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 = 0.4000-0.0243-0.0000 ( 4333 PWs) bands (ev): -13.4084 -13.4083 -13.0847 -13.0844 -11.2864 -11.2863 -9.6922 -9.6894 -8.9856 -8.9821 -8.7160 -8.7082 -3.4711 -3.4692 -2.7363 -2.7324 -1.9109 -1.9068 -1.1290 -1.1203 -0.6564 -0.6517 -0.4413 -0.4388 0.4396 0.4413 0.9678 0.9796 1.7364 1.7430 2.3561 2.3568 2.4274 2.4327 2.7153 2.7246 3.0958 3.1050 3.4665 3.4750 3.6617 3.6705 4.3681 4.3702 4.7120 4.7158 5.0802 5.0829 11.7380 11.7430 12.0420 12.0434 12.5234 12.5275 13.0017 13.0156 13.4133 13.4155 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 = 0.4000-0.0243 0.2151 ( 4337 PWs) bands (ev): -13.3670 -13.3668 -13.1053 -13.1051 -11.1443 -11.1441 -9.6246 -9.6223 -9.3155 -9.3123 -8.8071 -8.8006 -3.2989 -3.2960 -2.8413 -2.8381 -1.9880 -1.9848 -1.0783 -1.0742 -0.6143 -0.6094 0.0362 0.0438 0.5014 0.5047 1.1872 1.1934 1.5162 1.5198 2.2518 2.2548 2.3466 2.3485 2.7654 2.7710 3.1085 3.1153 3.4593 3.4655 3.6063 3.6139 4.2663 4.2688 4.7522 4.7545 5.0024 5.0034 11.8152 11.8211 12.2204 12.2277 12.4103 12.4119 12.6316 12.6345 13.1307 13.1340 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 = 0.4000-0.0243 0.4303 ( 4338 PWs) bands (ev): -13.2693 -13.2691 -13.1695 -13.1692 -10.7229 -10.7223 -10.0724 -10.0709 -9.3455 -9.3445 -9.0503 -9.0469 -3.2940 -3.2907 -3.0568 -3.0535 -1.5337 -1.5302 -1.1929 -1.1908 -0.1303 -0.1256 0.6035 0.6065 0.8940 0.8976 1.0094 1.0103 1.3012 1.3040 1.5169 1.5243 2.4969 2.4982 2.7429 2.7452 3.2755 3.2778 3.3348 3.3363 3.7448 3.7484 4.0343 4.0355 4.8205 4.8224 4.8985 4.9003 11.5425 11.5449 11.9399 11.9411 12.3496 12.3550 12.5863 12.5944 12.9834 12.9848 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 6.9365 ev ! total energy = -193.22019862 Ry Harris-Foulkes estimate = -193.22019863 Ry estimated scf accuracy < 9.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -61.47118098 Ry hartree contribution = 58.22364578 Ry xc contribution = -64.11881072 Ry ewald contribution = -125.85385269 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file Si2N2O.save init_run : 8.96s CPU 29.47s WALL ( 1 calls) electrons : 196.03s CPU 200.16s WALL ( 1 calls) Called by init_run: wfcinit : 4.45s CPU 6.83s WALL ( 1 calls) potinit : 0.43s CPU 2.62s WALL ( 1 calls) Called by electrons: c_bands : 166.66s CPU 168.01s WALL ( 14 calls) sum_band : 23.69s CPU 24.50s WALL ( 14 calls) v_of_rho : 0.27s CPU 1.40s WALL ( 15 calls) v_h : 0.02s CPU 0.10s WALL ( 15 calls) v_xc : 0.24s CPU 0.70s WALL ( 15 calls) newd : 4.84s CPU 5.29s WALL ( 15 calls) mix_rho : 0.67s CPU 1.56s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.53s WALL ( 1131 calls) cegterg : 159.85s CPU 160.77s WALL ( 546 calls) Called by sum_band: sum_band:bec : 3.04s CPU 3.21s WALL ( 546 calls) addusdens : 1.50s CPU 1.57s WALL ( 14 calls) Called by *egterg: h_psi : 80.75s CPU 82.51s WALL ( 2324 calls) s_psi : 12.96s CPU 13.12s WALL ( 2324 calls) g_psi : 0.13s CPU 0.26s WALL ( 1739 calls) cdiaghg : 43.08s CPU 44.19s WALL ( 2285 calls) cegterg:over : 11.90s CPU 11.36s WALL ( 1739 calls) cegterg:upda : 2.07s CPU 2.66s WALL ( 1739 calls) cegterg:last : 0.95s CPU 1.14s WALL ( 546 calls) Called by h_psi: h_psi:vloc : 54.07s CPU 55.08s WALL ( 2324 calls) h_psi:vnl : 26.57s CPU 27.23s WALL ( 2324 calls) add_vuspsi : 9.65s CPU 10.38s WALL ( 2324 calls) General routines calbec : 23.07s CPU 22.84s WALL ( 2870 calls) fft : 1.25s CPU 2.98s WALL ( 449 calls) ffts : 0.06s CPU 0.09s WALL ( 116 calls) fftw : 60.81s CPU 61.42s WALL ( 414376 calls) interpolate : 0.15s CPU 0.19s WALL ( 116 calls) Parallel routines fft_scatter : 41.56s CPU 39.61s WALL ( 414941 calls) PWSCF : 3m33.37s CPU 4m40.10s WALL This run was terminated on: 22:36:27 18Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=