Program PWSCF v.5.1.1 starts on 24Nov2015 at 19:37:38 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 1626 713 111 Max 47 28 8 1633 730 116 Sum 2249 1307 379 78245 34677 5463 bravais-lattice index = 14 lattice parameter (alat) = 9.8674 a.u. unit-cell volume = 793.8109 (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)= 9.867430 celldm(2)= 1.000000 celldm(3)= 0.925039 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.449675 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.449675 0.893192 0.000000 ) a(3) = ( 0.000000 0.000000 0.925039 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.503447 -0.000000 ) b(2) = ( 0.000000 1.119580 -0.000000 ) b(3) = ( 0.000000 0.000000 1.081036 ) 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 ) ( 0.4625193 ) 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 0.2162072), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4324143), wk = 0.0160000 k( 4) = ( 0.0000000 0.2239159 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2239159 0.2162072), wk = 0.0320000 k( 6) = ( 0.0000000 0.2239159 0.4324143), wk = 0.0320000 k( 7) = ( 0.0000000 0.4478318 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4478318 0.2162072), wk = 0.0320000 k( 9) = ( 0.0000000 0.4478318 0.4324143), wk = 0.0320000 k( 10) = ( 0.2000000 0.1006893 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.1006893 0.2162072), wk = 0.0320000 k( 12) = ( 0.2000000 0.1006893 0.4324143), wk = 0.0320000 k( 13) = ( 0.2000000 0.3246052 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.3246052 0.2162072), wk = 0.0320000 k( 15) = ( 0.2000000 0.3246052 0.4324143), wk = 0.0320000 k( 16) = ( 0.2000000 0.5485212 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.5485212 0.2162072), wk = 0.0320000 k( 18) = ( 0.2000000 0.5485212 0.4324143), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3471425 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3471425 0.2162072), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3471425 0.4324143), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1232266 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1232266 0.2162072), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1232266 0.4324143), wk = 0.0320000 k( 25) = ( 0.4000000 0.2013786 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.2013786 0.2162072), wk = 0.0320000 k( 27) = ( 0.4000000 0.2013786 0.4324143), wk = 0.0320000 k( 28) = ( 0.4000000 0.4252946 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4252946 0.2162072), wk = 0.0320000 k( 30) = ( 0.4000000 0.4252946 0.4324143), wk = 0.0320000 k( 31) = ( 0.4000000 0.6492105 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.6492105 0.2162072), wk = 0.0320000 k( 33) = ( 0.4000000 0.6492105 0.4324143), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2464532 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2464532 0.2162072), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2464532 0.4324143), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0225373 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.0225373 0.2162072), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0225373 0.4324143), 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: 78245 G-vectors FFT dimensions: ( 60, 60, 54) Smooth grid: 34677 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 ( 1628) G-vector shells 0.01 Mb ( 837) 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 43.2 secs per-process dynamical memory: 48.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 63.0 secs total energy = -192.95372892 Ry Harris-Foulkes estimate = -194.07537541 Ry estimated scf accuracy < 2.85489072 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.95E-03, avg # of iterations = 2.0 total cpu time spent up to now is 73.8 secs total energy = -193.08665903 Ry Harris-Foulkes estimate = -193.22335096 Ry estimated scf accuracy < 0.34722199 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.23E-04, avg # of iterations = 4.4 total cpu time spent up to now is 94.0 secs total energy = -193.22103985 Ry Harris-Foulkes estimate = -193.24117209 Ry estimated scf accuracy < 0.09625821 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 1.9 total cpu time spent up to now is 103.7 secs total energy = -193.20160447 Ry Harris-Foulkes estimate = -193.22351108 Ry estimated scf accuracy < 0.04849558 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 4.6 total cpu time spent up to now is 123.5 secs total energy = -193.21538110 Ry Harris-Foulkes estimate = -193.25639937 Ry estimated scf accuracy < 0.11817895 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 3.4 total cpu time spent up to now is 135.8 secs total energy = -193.22063285 Ry Harris-Foulkes estimate = -193.22499489 Ry estimated scf accuracy < 0.01538523 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.21E-05, avg # of iterations = 2.8 total cpu time spent up to now is 147.7 secs total energy = -193.22312996 Ry Harris-Foulkes estimate = -193.22357169 Ry estimated scf accuracy < 0.00187980 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.92E-06, avg # of iterations = 5.4 total cpu time spent up to now is 163.7 secs total energy = -193.22350913 Ry Harris-Foulkes estimate = -193.22357392 Ry estimated scf accuracy < 0.00022221 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.63E-07, avg # of iterations = 2.5 total cpu time spent up to now is 175.6 secs total energy = -193.22354453 Ry Harris-Foulkes estimate = -193.22355161 Ry estimated scf accuracy < 0.00002363 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.92E-08, avg # of iterations = 3.4 total cpu time spent up to now is 192.9 secs total energy = -193.22355697 Ry Harris-Foulkes estimate = -193.22355732 Ry estimated scf accuracy < 0.00000346 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.20E-09, avg # of iterations = 2.2 total cpu time spent up to now is 205.7 secs total energy = -193.22355611 Ry Harris-Foulkes estimate = -193.22355741 Ry estimated scf accuracy < 0.00000353 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.20E-09, avg # of iterations = 2.5 total cpu time spent up to now is 216.7 secs total energy = -193.22355636 Ry Harris-Foulkes estimate = -193.22355651 Ry estimated scf accuracy < 0.00000026 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.36E-10, avg # of iterations = 3.4 total cpu time spent up to now is 232.7 secs total energy = -193.22355654 Ry Harris-Foulkes estimate = -193.22355663 Ry estimated scf accuracy < 0.00000022 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.68E-10, avg # of iterations = 2.8 total cpu time spent up to now is 245.4 secs total energy = -193.22355656 Ry Harris-Foulkes estimate = -193.22355657 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.46E-11, avg # of iterations = 3.9 total cpu time spent up to now is 261.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4315 PWs) bands (ev): -13.6100 -13.6100 -13.0257 -13.0257 -10.8458 -10.8458 -9.1029 -9.1029 -9.0740 -9.0740 -8.9312 -8.9312 -3.5635 -3.5635 -3.1733 -3.1733 -2.8635 -2.8635 -0.7962 -0.7962 -0.1550 -0.1550 0.0355 0.0355 0.4050 0.4050 0.9395 0.9395 1.4582 1.4582 2.3408 2.3408 2.8447 2.8447 3.3051 3.3051 3.5156 3.5156 3.7378 3.7378 3.9315 3.9315 4.3950 4.3950 4.5237 4.5237 5.4278 5.4278 10.6966 10.6966 11.9666 11.9666 12.0476 12.0476 12.9672 12.9672 13.5217 13.5217 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 0.2162 ( 4312 PWs) bands (ev): -13.5427 -13.5427 -13.0690 -13.0690 -10.7421 -10.7421 -9.2489 -9.2489 -9.0613 -9.0613 -9.0376 -9.0376 -3.7628 -3.7628 -3.5090 -3.5090 -2.2511 -2.2511 -0.8087 -0.8087 -0.0669 -0.0669 -0.0617 -0.0617 0.9093 0.9093 1.2244 1.2244 1.4023 1.4023 2.1262 2.1262 2.8271 2.8271 3.3374 3.3374 3.4232 3.4232 3.5667 3.5667 3.7038 3.7038 4.3111 4.3111 4.7096 4.7096 5.4098 5.4098 11.2037 11.2037 12.0124 12.0124 12.5072 12.5072 12.8501 12.8501 12.9852 12.9852 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 0.4324 ( 4336 PWs) bands (ev): -13.3768 -13.3768 -13.1952 -13.1952 -10.4188 -10.4188 -9.8769 -9.8769 -8.9878 -8.9878 -8.9786 -8.9786 -4.0441 -4.0441 -3.9704 -3.9704 -0.8181 -0.8181 -0.6470 -0.6470 -0.3390 -0.3390 0.1248 0.1248 0.8115 0.8115 1.1564 1.1564 1.7211 1.7211 1.9530 1.9530 2.7194 2.7194 2.7609 2.7609 3.5059 3.5059 3.6305 3.6305 3.8173 3.8173 4.1351 4.1351 5.0911 5.0911 5.3534 5.3534 11.5207 11.5207 11.5470 11.5470 12.0048 12.0048 12.0207 12.0207 12.7240 12.7240 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 0.2239-0.0000 ( 4318 PWs) bands (ev): -13.5396 -13.5395 -13.0335 -13.0333 -10.8386 -10.8384 -9.7756 -9.7731 -8.8823 -8.8788 -8.6394 -8.6317 -3.5768 -3.5751 -2.9353 -2.9335 -2.4523 -2.4512 -0.8688 -0.8615 -0.3014 -0.2973 -0.1144 -0.1126 0.2921 0.2957 1.3579 1.3647 1.4520 1.4636 2.1726 2.1797 2.8015 2.8118 3.1348 3.1418 3.2714 3.2760 3.5433 3.5487 3.8484 3.8557 4.3718 4.3729 4.5667 4.5689 5.3301 5.3334 11.2119 11.2126 11.9240 11.9287 12.4062 12.4078 13.0489 13.0507 13.3645 13.3649 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 0.2239 0.2162 ( 4324 PWs) bands (ev): -13.4797 -13.4796 -13.0696 -13.0695 -10.7281 -10.7280 -9.6699 -9.6680 -9.1920 -9.1891 -8.7344 -8.7280 -3.7232 -3.7211 -2.9982 -2.9958 -2.1207 -2.1197 -0.7644 -0.7614 -0.2474 -0.2430 0.0854 0.0866 0.4778 0.4841 1.0921 1.0957 1.7451 1.7517 2.0365 2.0389 2.7587 2.7636 3.0310 3.0353 3.2538 3.2593 3.5639 3.5693 3.6998 3.7074 4.2884 4.2897 4.7007 4.7027 5.2993 5.3015 11.6205 11.6213 11.9812 11.9856 12.3275 12.3293 12.7897 12.7938 12.8729 12.8769 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 0.2239 0.4324 ( 4326 PWs) bands (ev): -13.3335 -13.3334 -13.1765 -13.1764 -10.3891 -10.3886 -9.8374 -9.8360 -9.3627 -9.3619 -9.0073 -9.0041 -3.7871 -3.7852 -3.4778 -3.4760 -0.9316 -0.9269 -0.6092 -0.6073 -0.2287 -0.2244 0.1332 0.1351 0.6400 0.6425 1.1898 1.1964 1.4297 1.4341 1.9385 1.9395 2.6295 2.6338 2.7673 2.7743 3.3775 3.3823 3.5021 3.5087 3.7990 3.8038 4.0993 4.1009 4.9958 4.9973 5.2212 5.2214 11.4831 11.4863 11.9095 11.9133 12.0784 12.0830 12.3317 12.3357 12.7320 12.7331 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 0.4478-0.0000 ( 4315 PWs) bands (ev): -13.3976 -13.3975 -13.0672 -13.0671 -10.7780 -10.7776 -10.3362 -10.3352 -8.7418 -8.7353 -8.5897 -8.5814 -3.2353 -3.2338 -2.7384 -2.7361 -1.7094 -1.7068 -1.2953 -1.2858 -0.6038 -0.5996 -0.0449 -0.0434 0.6004 0.6049 1.0383 1.0469 1.6933 1.6954 1.9229 1.9233 2.6205 2.6212 2.7722 2.7796 3.2185 3.2256 3.3733 3.3806 3.7042 3.7136 4.2369 4.2384 4.6855 4.6881 5.1229 5.1261 12.1972 12.2015 12.3667 12.3726 12.6263 12.6367 12.8788 12.8812 13.4817 13.4837 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 0.4478 0.2162 ( 4318 PWs) bands (ev): -13.3550 -13.3549 -13.0870 -13.0869 -10.6467 -10.6466 -10.2179 -10.2172 -9.0303 -9.0252 -8.8120 -8.8054 -3.2301 -3.2280 -2.6226 -2.6202 -1.6342 -1.6337 -0.9213 -0.9173 -0.3924 -0.3873 0.0051 0.0094 0.4837 0.4851 0.7602 0.7633 1.6624 1.6638 1.9742 1.9752 2.3820 2.3829 2.8531 2.8570 3.3074 3.3103 3.5049 3.5080 3.6081 3.6105 4.2484 4.2496 4.7059 4.7079 5.0787 5.0812 12.0346 12.0385 12.1033 12.1063 12.3571 12.3589 12.9190 12.9229 13.3649 13.3667 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 0.4478 0.4324 ( 4319 PWs) bands (ev): -13.2539 -13.2537 -13.1512 -13.1510 -10.2667 -10.2660 -9.9097 -9.9092 -9.6044 -9.6023 -9.3160 -9.3126 -3.0615 -3.0595 -2.7354 -2.7336 -1.2511 -1.2474 -0.7918 -0.7880 -0.0699 -0.0651 0.2269 0.2297 0.5967 0.6062 0.9154 0.9228 1.3563 1.3627 1.6566 1.6612 2.3791 2.3805 2.6885 2.6917 3.3113 3.3126 3.3607 3.3632 3.8061 3.8093 4.1258 4.1264 4.8024 4.8035 4.9556 4.9563 11.8999 11.9078 12.1418 12.1478 12.4943 12.4981 12.8157 12.8215 12.9879 12.9913 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 0.1007-0.0000 ( 4318 PWs) bands (ev): -13.5396 -13.5395 -13.0335 -13.0333 -10.8386 -10.8384 -9.7756 -9.7731 -8.8823 -8.8788 -8.6394 -8.6317 -3.5768 -3.5751 -2.9353 -2.9335 -2.4523 -2.4512 -0.8688 -0.8615 -0.3014 -0.2973 -0.1144 -0.1126 0.2921 0.2957 1.3579 1.3647 1.4520 1.4636 2.1726 2.1797 2.8015 2.8118 3.1348 3.1418 3.2714 3.2760 3.5433 3.5487 3.8484 3.8557 4.3718 4.3729 4.5667 4.5689 5.3301 5.3334 11.2119 11.2126 11.9240 11.9287 12.4062 12.4078 13.0489 13.0507 13.3645 13.3649 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 0.1007 0.2162 ( 4324 PWs) bands (ev): -13.4797 -13.4796 -13.0696 -13.0695 -10.7281 -10.7280 -9.6699 -9.6680 -9.1920 -9.1891 -8.7344 -8.7280 -3.7232 -3.7211 -2.9982 -2.9958 -2.1207 -2.1197 -0.7644 -0.7614 -0.2474 -0.2430 0.0854 0.0866 0.4778 0.4841 1.0921 1.0957 1.7451 1.7517 2.0365 2.0389 2.7587 2.7636 3.0310 3.0353 3.2538 3.2593 3.5639 3.5693 3.6998 3.7074 4.2884 4.2897 4.7007 4.7027 5.2993 5.3015 11.6205 11.6213 11.9812 11.9856 12.3275 12.3293 12.7897 12.7938 12.8729 12.8769 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 0.1007 0.4324 ( 4326 PWs) bands (ev): -13.3335 -13.3334 -13.1765 -13.1764 -10.3891 -10.3886 -9.8374 -9.8360 -9.3627 -9.3619 -9.0073 -9.0041 -3.7871 -3.7852 -3.4778 -3.4760 -0.9316 -0.9269 -0.6092 -0.6073 -0.2287 -0.2244 0.1332 0.1351 0.6400 0.6425 1.1898 1.1964 1.4297 1.4341 1.9385 1.9395 2.6295 2.6338 2.7673 2.7743 3.3775 3.3823 3.5021 3.5087 3.7990 3.8038 4.0993 4.1009 4.9958 4.9973 5.2212 5.2214 11.4831 11.4863 11.9095 11.9133 12.0784 12.0830 12.3317 12.3357 12.7321 12.7331 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 0.3246-0.0000 ( 4317 PWs) bands (ev): -13.4532 -13.4531 -13.0404 -13.0404 -10.5300 -10.5290 -10.5234 -10.5229 -8.7434 -8.7368 -8.5758 -8.5674 -3.5257 -3.5239 -2.3565 -2.3520 -2.0290 -2.0257 -1.1778 -1.1686 -0.7947 -0.7866 0.1842 0.1860 0.7408 0.7467 0.7506 0.7527 1.5772 1.5872 2.2026 2.2150 2.6406 2.6536 2.7468 2.7507 3.1408 3.1516 3.6987 3.7002 3.7175 3.7239 4.1658 4.1675 4.5380 4.5396 5.2005 5.2067 11.8360 11.8385 12.1870 12.1950 12.8182 12.8277 13.0158 13.0184 13.4158 13.4178 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 0.3246 0.2162 ( 4321 PWs) bands (ev): -13.4037 -13.4035 -13.0695 -13.0694 -10.4176 -10.4173 -10.3817 -10.3812 -9.0137 -9.0086 -8.8163 -8.8097 -3.5000 -3.4987 -2.2639 -2.2615 -1.9731 -1.9719 -0.7548 -0.7492 -0.5616 -0.5519 0.3354 0.3393 0.3664 0.3711 0.5760 0.5791 1.5532 1.5557 2.2835 2.2892 2.3795 2.3828 2.8133 2.8205 3.2656 3.2720 3.6454 3.6458 3.7619 3.7622 4.2950 4.2967 4.4465 4.4477 5.1618 5.1670 11.8897 11.8898 11.9841 11.9915 12.2745 12.2804 13.0861 13.0874 13.2915 13.2922 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 0.3246 0.4324 ( 4309 PWs) bands (ev): -13.2836 -13.2834 -13.1558 -13.1557 -10.0952 -10.0944 -9.9653 -9.9643 -9.5784 -9.5757 -9.3766 -9.3731 -3.2571 -3.2566 -2.7710 -2.7701 -1.2048 -1.2018 -0.4531 -0.4520 -0.2136 -0.2135 0.1590 0.1593 0.2690 0.2803 1.1169 1.1239 1.1847 1.1935 2.0283 2.0320 2.2728 2.2785 2.5998 2.6067 3.3877 3.3909 3.5185 3.5239 3.9108 3.9113 4.1870 4.1873 4.6295 4.6299 4.9774 4.9798 11.8027 11.8122 11.9345 11.9356 12.4438 12.4454 12.7365 12.7469 12.9284 12.9324 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 0.5485-0.0000 ( 4324 PWs) bands (ev): -13.3329 -13.3328 -13.0610 -13.0609 -11.0721 -11.0719 -10.1438 -10.1424 -8.7479 -8.7414 -8.6153 -8.6069 -3.3213 -3.3199 -2.1600 -2.1583 -1.4896 -1.4828 -1.3873 -1.3860 -1.0214 -1.0170 -0.1688 -0.1626 0.5615 0.5638 1.1899 1.2007 1.4300 1.4391 2.2775 2.2827 2.3902 2.3909 2.7514 2.7581 3.1349 3.1374 3.5235 3.5351 3.6801 3.6878 4.1506 4.1521 4.7419 4.7429 4.9496 4.9536 12.2550 12.2673 12.4612 12.4678 12.8195 12.8261 12.9877 12.9928 13.7196 13.7230 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 0.5485 0.2162 ( 4318 PWs) bands (ev): -13.2982 -13.2980 -13.0777 -13.0776 -10.9145 -10.9144 -10.0415 -10.0405 -9.0749 -9.0698 -8.8160 -8.8093 -3.0923 -3.0913 -2.3031 -2.3001 -1.5618 -1.5588 -0.9358 -0.9318 -0.5665 -0.5612 -0.5007 -0.4956 0.6451 0.6500 1.1517 1.1550 1.2837 1.2885 2.1150 2.1155 2.3751 2.3764 2.7518 2.7535 3.3205 3.3238 3.4822 3.4886 3.7387 3.7406 4.1848 4.1862 4.6652 4.6671 4.8922 4.8967 11.9164 11.9261 12.1917 12.1940 12.4751 12.4777 13.1462 13.1492 13.5624 13.5653 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 0.5485 0.4324 ( 4326 PWs) bands (ev): -13.2156 -13.2155 -13.1311 -13.1310 -10.4613 -10.4603 -9.8324 -9.8307 -9.6782 -9.6771 -9.2696 -9.2662 -2.6677 -2.6666 -2.3512 -2.3498 -1.6605 -1.6591 -1.2775 -1.2770 -0.0157 -0.0130 0.4353 0.4431 0.6961 0.7008 1.0013 1.0070 1.1605 1.1620 1.8153 1.8229 2.1986 2.2025 2.6108 2.6142 3.3756 3.3763 3.4511 3.4531 3.9452 3.9463 4.1950 4.1971 4.5259 4.5273 4.7010 4.7046 12.0440 12.0467 12.1834 12.1909 12.5222 12.5252 12.9140 12.9191 13.0841 13.0890 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 = 0.2000-0.3471 0.0000 ( 4316 PWs) bands (ev): -13.3692 -13.3690 -13.0502 -13.0499 -11.2429 -11.2428 -9.6465 -9.6437 -8.9102 -8.9067 -8.6575 -8.6498 -3.3656 -3.3639 -2.6663 -2.6625 -1.8553 -1.8511 -1.0366 -1.0281 -0.5813 -0.5766 -0.4054 -0.4030 0.4597 0.4609 1.0006 1.0123 1.7915 1.7980 2.4119 2.4130 2.4741 2.4798 2.7752 2.7848 3.1286 3.1378 3.5062 3.5176 3.6851 3.6964 4.4024 4.4048 4.7093 4.7127 5.1387 5.1414 11.7922 11.7976 12.1145 12.1162 12.5512 12.5569 13.0484 13.0590 13.4530 13.4557 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 = 0.2000-0.3471 0.2162 ( 4311 PWs) bands (ev): -13.3279 -13.3277 -13.0702 -13.0699 -11.0990 -11.0988 -9.5758 -9.5734 -9.2477 -9.2445 -8.7498 -8.7433 -3.2088 -3.2058 -2.7622 -2.7590 -1.9296 -1.9265 -0.9855 -0.9815 -0.5630 -0.5582 0.1034 0.1110 0.5182 0.5211 1.2368 1.2430 1.5610 1.5644 2.3249 2.3280 2.3881 2.3900 2.8126 2.8180 3.1355 3.1416 3.5103 3.5165 3.6260 3.6339 4.2983 4.3008 4.7679 4.7701 5.0505 5.0517 11.8562 11.8621 12.2996 12.3069 12.4556 12.4568 12.6959 12.6993 13.1787 13.1810 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 = 0.2000-0.3471 0.4324 ( 4325 PWs) bands (ev): -13.2309 -13.2307 -13.1327 -13.1324 -10.6720 -10.6714 -10.0126 -10.0112 -9.2958 -9.2948 -8.9963 -8.9930 -3.2292 -3.2259 -2.9865 -2.9832 -1.4476 -1.4441 -1.1004 -1.0982 -0.0772 -0.0726 0.6370 0.6397 0.9654 0.9695 1.0504 1.0518 1.3642 1.3674 1.5878 1.5945 2.5299 2.5314 2.7879 2.7901 3.3042 3.3064 3.3643 3.3660 3.7748 3.7783 4.0683 4.0694 4.8546 4.8566 4.9368 4.9383 11.6279 11.6306 12.0075 12.0083 12.4024 12.4067 12.6364 12.6448 13.0401 13.0418 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 = 0.2000-0.1232-0.0000 ( 4322 PWs) bands (ev): -13.4999 -13.4998 -13.0309 -13.0306 -11.1077 -11.1077 -9.0881 -9.0858 -9.0820 -9.0812 -8.9113 -8.9072 -3.3826 -3.3809 -3.1144 -3.1114 -2.4543 -2.4509 -0.9065 -0.9022 -0.2461 -0.2421 0.1142 0.1145 0.1991 0.1993 0.7455 0.7469 1.6968 1.6969 2.5542 2.5557 2.7677 2.7686 2.9281 2.9305 3.2422 3.2424 3.6317 3.6321 3.8397 3.8407 4.3811 4.3815 4.7384 4.7389 5.3154 5.3156 11.2907 11.2911 11.5106 11.5162 12.5414 12.5438 13.0511 13.0522 13.3677 13.3681 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 = 0.2000-0.1232 0.2162 ( 4306 PWs) bands (ev): -13.4429 -13.4427 -13.0635 -13.0632 -10.9840 -10.9839 -9.3258 -9.3254 -9.0515 -9.0509 -8.9874 -8.9857 -3.3874 -3.3854 -3.3519 -3.3495 -2.1951 -2.1925 -0.9289 -0.9263 -0.2771 -0.2734 0.1914 0.1918 0.6857 0.6865 1.1916 1.1930 1.4752 1.4755 2.3421 2.3427 2.8131 2.8150 2.8898 2.8900 3.2513 3.2532 3.5935 3.5958 3.6102 3.6105 4.2148 4.2151 4.8886 4.8886 5.2523 5.2525 11.7223 11.7280 11.7412 11.7417 12.7625 12.7646 12.8440 12.8453 12.9851 12.9880 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 = 0.2000-0.1232 0.4324 ( 4333 PWs) bands (ev): -13.3055 -13.3052 -13.1606 -13.1603 -10.6077 -10.6073 -9.9996 -9.9991 -8.9871 -8.9866 -8.9658 -8.9652 -3.6944 -3.6933 -3.6908 -3.6898 -1.1230 -1.1195 -0.8703 -0.8700 -0.1940 -0.1893 0.3811 0.3819 1.0365 1.0366 1.2579 1.2586 1.4271 1.4280 1.6931 1.6943 2.8131 2.8140 2.8580 2.8606 3.4013 3.4026 3.5332 3.5341 3.6477 3.6479 3.9536 3.9539 5.0958 5.0959 5.2046 5.2049 11.5121 11.5135 11.6067 11.6080 12.2602 12.2684 12.4562 12.4635 12.8360 12.8385 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 0.2014-0.0000 ( 4315 PWs) bands (ev): -13.3976 -13.3975 -13.0672 -13.0671 -10.7780 -10.7776 -10.3362 -10.3352 -8.7418 -8.7353 -8.5897 -8.5814 -3.2353 -3.2338 -2.7384 -2.7361 -1.7094 -1.7068 -1.2953 -1.2858 -0.6038 -0.5996 -0.0449 -0.0434 0.6004 0.6049 1.0383 1.0469 1.6933 1.6954 1.9229 1.9233 2.6205 2.6212 2.7722 2.7796 3.2185 3.2256 3.3733 3.3806 3.7042 3.7136 4.2369 4.2384 4.6855 4.6881 5.1229 5.1261 12.1972 12.2015 12.3667 12.3726 12.6263 12.6367 12.8788 12.8812 13.4817 13.4837 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 0.2014 0.2162 ( 4318 PWs) bands (ev): -13.3550 -13.3549 -13.0870 -13.0869 -10.6467 -10.6466 -10.2179 -10.2172 -9.0303 -9.0252 -8.8120 -8.8054 -3.2301 -3.2280 -2.6226 -2.6202 -1.6342 -1.6337 -0.9213 -0.9173 -0.3924 -0.3873 0.0051 0.0094 0.4837 0.4851 0.7602 0.7633 1.6624 1.6638 1.9742 1.9752 2.3820 2.3829 2.8531 2.8570 3.3074 3.3103 3.5049 3.5080 3.6081 3.6105 4.2484 4.2496 4.7059 4.7079 5.0787 5.0812 12.0346 12.0385 12.1033 12.1063 12.3571 12.3589 12.9190 12.9229 13.3649 13.3667 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 0.2014 0.4324 ( 4319 PWs) bands (ev): -13.2539 -13.2537 -13.1512 -13.1510 -10.2667 -10.2660 -9.9097 -9.9092 -9.6044 -9.6023 -9.3160 -9.3126 -3.0615 -3.0595 -2.7354 -2.7336 -1.2511 -1.2474 -0.7918 -0.7880 -0.0699 -0.0651 0.2269 0.2297 0.5967 0.6062 0.9154 0.9228 1.3563 1.3627 1.6566 1.6612 2.3791 2.3805 2.6885 2.6917 3.3113 3.3126 3.3607 3.3632 3.8061 3.8093 4.1258 4.1264 4.8024 4.8035 4.9556 4.9563 11.8999 11.9078 12.1418 12.1478 12.4943 12.4981 12.8157 12.8215 12.9879 12.9913 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 0.4253-0.0000 ( 4324 PWs) bands (ev): -13.3329 -13.3328 -13.0610 -13.0609 -11.0721 -11.0719 -10.1438 -10.1424 -8.7479 -8.7414 -8.6153 -8.6069 -3.3213 -3.3199 -2.1600 -2.1583 -1.4896 -1.4828 -1.3873 -1.3860 -1.0214 -1.0170 -0.1688 -0.1626 0.5615 0.5638 1.1899 1.2007 1.4300 1.4391 2.2775 2.2827 2.3902 2.3909 2.7514 2.7581 3.1349 3.1374 3.5235 3.5351 3.6801 3.6878 4.1506 4.1521 4.7419 4.7429 4.9496 4.9536 12.2550 12.2673 12.4612 12.4678 12.8195 12.8261 12.9877 12.9928 13.7196 13.7230 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 0.4253 0.2162 ( 4318 PWs) bands (ev): -13.2982 -13.2980 -13.0777 -13.0776 -10.9145 -10.9144 -10.0415 -10.0405 -9.0749 -9.0698 -8.8160 -8.8093 -3.0923 -3.0913 -2.3031 -2.3001 -1.5618 -1.5588 -0.9358 -0.9318 -0.5665 -0.5612 -0.5007 -0.4956 0.6451 0.6500 1.1517 1.1550 1.2837 1.2885 2.1150 2.1155 2.3751 2.3764 2.7518 2.7535 3.3205 3.3238 3.4822 3.4886 3.7387 3.7406 4.1848 4.1862 4.6652 4.6671 4.8922 4.8967 11.9164 11.9261 12.1917 12.1940 12.4751 12.4777 13.1462 13.1492 13.5624 13.5653 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 0.4253 0.4324 ( 4326 PWs) bands (ev): -13.2156 -13.2155 -13.1311 -13.1310 -10.4613 -10.4603 -9.8324 -9.8307 -9.6782 -9.6771 -9.2696 -9.2662 -2.6677 -2.6666 -2.3512 -2.3498 -1.6605 -1.6591 -1.2775 -1.2770 -0.0157 -0.0130 0.4353 0.4431 0.6961 0.7008 1.0013 1.0070 1.1605 1.1620 1.8153 1.8229 2.1986 2.2025 2.6108 2.6142 3.3756 3.3763 3.4511 3.4531 3.9452 3.9463 4.1950 4.1971 4.5259 4.5273 4.7010 4.7046 12.0440 12.0467 12.1834 12.1909 12.5222 12.5252 12.9140 12.9191 13.0841 13.0889 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 0.6492-0.0000 ( 4294 PWs) bands (ev): -13.2463 -13.2462 -13.0472 -13.0472 -11.5030 -11.5030 -9.5693 -9.5662 -8.9350 -8.9316 -8.6728 -8.6649 -3.4041 -3.4033 -2.0066 -2.0025 -1.2466 -1.2461 -1.1962 -1.1920 -0.9388 -0.9338 -0.9273 -0.9187 0.6110 0.6229 0.7697 0.7730 2.0310 2.0317 2.1286 2.1355 2.5328 2.5411 2.8439 2.8545 3.0131 3.0214 3.4331 3.4365 3.5633 3.5650 4.5543 4.5593 4.5896 4.5931 5.0332 5.0369 12.0734 12.0753 12.3995 12.4007 12.6824 12.6898 13.0934 13.1037 13.3935 13.3946 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 0.6492 0.2162 ( 4328 PWs) bands (ev): -13.2218 -13.2217 -13.0603 -13.0603 -11.3324 -11.3322 -9.4920 -9.4896 -9.3177 -9.3151 -8.7625 -8.7560 -2.9488 -2.9485 -2.4204 -2.4165 -1.6578 -1.6564 -1.3123 -1.3122 -0.7190 -0.7159 -0.1892 -0.1801 0.8643 0.8696 0.8727 0.8755 1.8951 1.8973 2.0600 2.0613 2.5463 2.5493 2.6911 2.6928 3.0206 3.0279 3.3876 3.3896 3.6866 3.6892 4.5152 4.5196 4.5353 4.5380 4.8859 4.8885 11.9919 11.9973 12.2359 12.2369 12.6429 12.6540 12.7561 12.7567 13.7393 13.7412 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 0.6492 0.4324 ( 4337 PWs) bands (ev): -13.1627 -13.1626 -13.1008 -13.1008 -10.8403 -10.8397 -10.1021 -10.1007 -9.2781 -9.2780 -8.9977 -8.9945 -2.6240 -2.6222 -2.3158 -2.3154 -2.1408 -2.1399 -1.5889 -1.5887 0.0739 0.0745 0.6659 0.6716 0.9652 0.9658 1.0624 1.0632 1.3573 1.3586 1.8476 1.8584 2.2797 2.2818 2.6064 2.6075 3.2935 3.2975 3.3587 3.3589 3.9245 3.9286 4.2850 4.2880 4.5072 4.5087 4.6405 4.6406 11.7330 11.7356 12.2493 12.2525 12.2827 12.2884 12.7389 12.7478 13.1085 13.1105 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 = 0.4000-0.2465-0.0000 ( 4280 PWs) bands (ev): -13.2722 -13.2721 -13.0391 -13.0389 -11.5502 -11.5501 -9.0737 -9.0733 -9.0386 -9.0354 -8.9410 -8.9367 -3.4512 -3.4502 -2.1376 -2.1327 -1.9700 -1.9657 -1.0835 -1.0766 -0.6957 -0.6897 -0.1651 -0.1638 0.1998 0.2018 0.6586 0.6587 2.1142 2.1144 2.2019 2.2032 2.6192 2.6215 2.7437 2.7447 3.1400 3.1422 3.3891 3.3899 3.6384 3.6396 4.4093 4.4095 4.8949 4.8956 5.1579 5.1580 11.7445 11.7490 12.3476 12.3488 12.4141 12.4143 13.0468 13.0476 13.2909 13.2914 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 = 0.4000-0.2465 0.2162 ( 4333 PWs) bands (ev): -13.2426 -13.2425 -13.0545 -13.0543 -11.3868 -11.3867 -9.3956 -9.3955 -9.0477 -9.0474 -8.9627 -8.9618 -3.0377 -3.0367 -2.5049 -2.5021 -2.2725 -2.2700 -1.1444 -1.1412 -0.5584 -0.5551 0.3751 0.3757 0.5813 0.5825 0.7992 0.8012 2.0073 2.0081 2.2331 2.2333 2.6041 2.6065 2.6721 2.6745 2.8962 2.8988 3.3778 3.3786 3.6579 3.6584 4.3455 4.3457 4.8862 4.8865 4.9937 4.9938 11.9057 11.9118 12.3858 12.3858 12.4311 12.4361 13.0475 13.0505 13.2198 13.2206 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 = 0.4000-0.2465 0.4324 ( 4333 PWs) bands (ev): -13.1729 -13.1728 -13.1013 -13.1011 -10.9091 -10.9089 -10.1801 -10.1798 -8.9950 -8.9947 -8.9631 -8.9628 -3.0204 -3.0191 -2.9644 -2.9628 -1.7861 -1.7851 -1.3160 -1.3154 0.0525 0.0552 0.8486 0.8514 0.9362 0.9370 1.0837 1.0870 1.5849 1.5864 1.6027 1.6032 2.5999 2.6006 2.6844 2.6864 3.1406 3.1413 3.3337 3.3342 3.7975 3.7980 4.0982 4.0990 4.8464 4.8470 4.8518 4.8522 11.6594 11.6605 11.8105 11.8125 12.4394 12.4448 12.5605 12.5655 13.2700 13.2700 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 = 0.4000-0.0225-0.0000 ( 4316 PWs) bands (ev): -13.3692 -13.3690 -13.0502 -13.0499 -11.2429 -11.2428 -9.6465 -9.6437 -8.9102 -8.9067 -8.6575 -8.6498 -3.3656 -3.3639 -2.6663 -2.6625 -1.8553 -1.8511 -1.0366 -1.0281 -0.5813 -0.5766 -0.4054 -0.4030 0.4597 0.4609 1.0006 1.0123 1.7915 1.7980 2.4119 2.4130 2.4741 2.4798 2.7752 2.7848 3.1286 3.1378 3.5062 3.5176 3.6851 3.6964 4.4024 4.4048 4.7093 4.7127 5.1387 5.1414 11.7922 11.7976 12.1145 12.1162 12.5512 12.5569 13.0484 13.0590 13.4531 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 = 0.4000-0.0225 0.2162 ( 4311 PWs) bands (ev): -13.3279 -13.3277 -13.0702 -13.0699 -11.0990 -11.0988 -9.5758 -9.5734 -9.2477 -9.2445 -8.7498 -8.7433 -3.2088 -3.2058 -2.7622 -2.7590 -1.9296 -1.9265 -0.9855 -0.9815 -0.5630 -0.5582 0.1034 0.1110 0.5182 0.5211 1.2368 1.2430 1.5610 1.5644 2.3249 2.3280 2.3881 2.3900 2.8126 2.8180 3.1355 3.1416 3.5103 3.5165 3.6260 3.6339 4.2983 4.3008 4.7679 4.7701 5.0505 5.0517 11.8562 11.8621 12.2996 12.3069 12.4556 12.4568 12.6959 12.6993 13.1787 13.1810 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 = 0.4000-0.0225 0.4324 ( 4325 PWs) bands (ev): -13.2309 -13.2307 -13.1327 -13.1324 -10.6720 -10.6714 -10.0126 -10.0112 -9.2958 -9.2948 -8.9963 -8.9930 -3.2292 -3.2259 -2.9865 -2.9832 -1.4476 -1.4441 -1.1004 -1.0982 -0.0772 -0.0726 0.6370 0.6397 0.9654 0.9695 1.0504 1.0518 1.3642 1.3674 1.5878 1.5945 2.5299 2.5314 2.7879 2.7901 3.3042 3.3064 3.3643 3.3660 3.7748 3.7783 4.0683 4.0694 4.8546 4.8566 4.9367 4.9383 11.6279 11.6306 12.0075 12.0083 12.4024 12.4067 12.6364 12.6448 13.0401 13.0418 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 6.9170 ev ! total energy = -193.22355657 Ry Harris-Foulkes estimate = -193.22355658 Ry estimated scf accuracy < 8.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -59.94584192 Ry hartree contribution = 57.53459420 Ry xc contribution = -64.09488172 Ry ewald contribution = -126.71742714 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file Si2N2O.save init_run : 8.76s CPU 19.31s WALL ( 1 calls) electrons : 207.66s CPU 218.78s WALL ( 1 calls) Called by init_run: wfcinit : 4.42s CPU 5.12s WALL ( 1 calls) potinit : 0.51s CPU 1.98s WALL ( 1 calls) Called by electrons: c_bands : 178.81s CPU 187.47s WALL ( 15 calls) sum_band : 23.17s CPU 23.90s WALL ( 15 calls) v_of_rho : 0.40s CPU 1.23s WALL ( 16 calls) v_h : 0.01s CPU 0.02s WALL ( 16 calls) v_xc : 0.39s CPU 0.85s WALL ( 16 calls) newd : 4.86s CPU 5.06s WALL ( 16 calls) mix_rho : 0.71s CPU 1.31s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.53s WALL ( 1209 calls) cegterg : 171.64s CPU 179.99s WALL ( 585 calls) Called by sum_band: sum_band:bec : 3.23s CPU 3.41s WALL ( 585 calls) addusdens : 1.45s CPU 1.45s WALL ( 15 calls) Called by *egterg: h_psi : 86.18s CPU 91.43s WALL ( 2540 calls) s_psi : 13.83s CPU 14.16s WALL ( 2540 calls) g_psi : 0.14s CPU 0.16s WALL ( 1916 calls) cdiaghg : 46.18s CPU 46.59s WALL ( 2501 calls) cegterg:over : 12.95s CPU 14.48s WALL ( 1916 calls) cegterg:upda : 2.23s CPU 2.90s WALL ( 1916 calls) cegterg:last : 1.04s CPU 1.25s WALL ( 585 calls) Called by h_psi: h_psi:vloc : 58.39s CPU 62.46s WALL ( 2540 calls) h_psi:vnl : 27.67s CPU 28.74s WALL ( 2540 calls) add_vuspsi : 10.30s CPU 11.25s WALL ( 2540 calls) General routines calbec : 23.26s CPU 23.18s WALL ( 3125 calls) fft : 0.63s CPU 2.24s WALL ( 480 calls) ffts : 0.05s CPU 0.04s WALL ( 124 calls) fftw : 64.78s CPU 68.70s WALL ( 442152 calls) interpolate : 0.16s CPU 0.17s WALL ( 124 calls) Parallel routines fft_scatter : 41.28s CPU 43.62s WALL ( 442756 calls) PWSCF : 3m45.47s CPU 4m31.99s WALL This run was terminated on: 19:42: 8 24Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=