Program PWSCF v.5.1.1 starts on 24Nov2015 at 6:53:13 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 1622 711 111 Max 47 28 8 1627 724 116 Sum 2239 1303 379 77975 34497 5459 bravais-lattice index = 14 lattice parameter (alat) = 9.8368 a.u. unit-cell volume = 790.6346 (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)= 9.836794 celldm(2)= 1.000000 celldm(3)= 0.929034 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.447878 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.447878 0.894095 0.000000 ) a(3) = ( 0.000000 0.000000 0.929034 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.500929 -0.000000 ) b(2) = ( 0.000000 1.118450 -0.000000 ) b(3) = ( 0.000000 0.000000 1.076387 ) 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 ) ( 0.4645170 ) 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 0.2152774), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4305548), wk = 0.0160000 k( 4) = ( 0.0000000 0.2236899 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2236899 0.2152774), wk = 0.0320000 k( 6) = ( 0.0000000 0.2236899 0.4305548), wk = 0.0320000 k( 7) = ( 0.0000000 0.4473799 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4473799 0.2152774), wk = 0.0320000 k( 9) = ( 0.0000000 0.4473799 0.4305548), wk = 0.0320000 k( 10) = ( 0.2000000 0.1001858 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.1001858 0.2152774), wk = 0.0320000 k( 12) = ( 0.2000000 0.1001858 0.4305548), wk = 0.0320000 k( 13) = ( 0.2000000 0.3238757 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.3238757 0.2152774), wk = 0.0320000 k( 15) = ( 0.2000000 0.3238757 0.4305548), wk = 0.0320000 k( 16) = ( 0.2000000 0.5475656 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.5475656 0.2152774), wk = 0.0320000 k( 18) = ( 0.2000000 0.5475656 0.4305548), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3471941 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3471941 0.2152774), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3471941 0.4305548), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1235042 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1235042 0.2152774), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1235042 0.4305548), wk = 0.0320000 k( 25) = ( 0.4000000 0.2003715 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.2003715 0.2152774), wk = 0.0320000 k( 27) = ( 0.4000000 0.2003715 0.4305548), wk = 0.0320000 k( 28) = ( 0.4000000 0.4240614 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4240614 0.2152774), wk = 0.0320000 k( 30) = ( 0.4000000 0.4240614 0.4305548), wk = 0.0320000 k( 31) = ( 0.4000000 0.6477514 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.6477514 0.2152774), wk = 0.0320000 k( 33) = ( 0.4000000 0.6477514 0.4305548), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2470084 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2470084 0.2152774), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2470084 0.4305548), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0233184 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.0233184 0.2152774), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0233184 0.4305548), 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: 77975 G-vectors FFT dimensions: ( 60, 60, 54) Smooth grid: 34497 G-vectors FFT dimensions: ( 45, 45, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 184, 58) NL pseudopotentials 0.31 Mb ( 92, 220) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1624) G-vector shells 0.01 Mb ( 792) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.65 Mb ( 184, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.39 Mb ( 220, 2, 58) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 47.99776, renormalised to 48.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 44.1 secs per-process dynamical memory: 48.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 63.9 secs total energy = -192.96094904 Ry Harris-Foulkes estimate = -194.08694396 Ry estimated scf accuracy < 2.86670495 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.97E-03, avg # of iterations = 2.0 total cpu time spent up to now is 75.3 secs total energy = -193.08463715 Ry Harris-Foulkes estimate = -193.22779739 Ry estimated scf accuracy < 0.35830280 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.46E-04, avg # of iterations = 4.5 total cpu time spent up to now is 93.3 secs total energy = -193.22664647 Ry Harris-Foulkes estimate = -193.24854007 Ry estimated scf accuracy < 0.10391281 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.16E-04, avg # of iterations = 2.0 total cpu time spent up to now is 103.5 secs total energy = -193.20362966 Ry Harris-Foulkes estimate = -193.22914991 Ry estimated scf accuracy < 0.05297290 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 4.5 total cpu time spent up to now is 124.2 secs total energy = -193.21931297 Ry Harris-Foulkes estimate = -193.26573209 Ry estimated scf accuracy < 0.13266330 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 3.8 total cpu time spent up to now is 137.8 secs total energy = -193.22665081 Ry Harris-Foulkes estimate = -193.23108281 Ry estimated scf accuracy < 0.01409217 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.94E-05, avg # of iterations = 2.0 total cpu time spent up to now is 148.4 secs total energy = -193.22791852 Ry Harris-Foulkes estimate = -193.22849151 Ry estimated scf accuracy < 0.00280353 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.84E-06, avg # of iterations = 5.1 total cpu time spent up to now is 165.2 secs total energy = -193.22872091 Ry Harris-Foulkes estimate = -193.22877973 Ry estimated scf accuracy < 0.00013557 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.82E-07, avg # of iterations = 3.4 total cpu time spent up to now is 178.3 secs total energy = -193.22876428 Ry Harris-Foulkes estimate = -193.22876153 Ry estimated scf accuracy < 0.00000379 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.90E-09, avg # of iterations = 3.5 total cpu time spent up to now is 195.0 secs total energy = -193.22877037 Ry Harris-Foulkes estimate = -193.22877163 Ry estimated scf accuracy < 0.00000757 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.90E-09, avg # of iterations = 1.0 total cpu time spent up to now is 204.0 secs total energy = -193.22876830 Ry Harris-Foulkes estimate = -193.22877044 Ry estimated scf accuracy < 0.00000485 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.90E-09, avg # of iterations = 3.0 total cpu time spent up to now is 218.1 secs total energy = -193.22876964 Ry Harris-Foulkes estimate = -193.22876959 Ry estimated scf accuracy < 0.00000009 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.96E-10, avg # of iterations = 3.2 total cpu time spent up to now is 229.6 secs total energy = -193.22876960 Ry Harris-Foulkes estimate = -193.22876965 Ry estimated scf accuracy < 0.00000027 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.96E-10, avg # of iterations = 1.0 total cpu time spent up to now is 238.6 secs total energy = -193.22876955 Ry Harris-Foulkes estimate = -193.22876960 Ry estimated scf accuracy < 0.00000015 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.96E-10, avg # of iterations = 3.1 total cpu time spent up to now is 251.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4311 PWs) bands (ev): -13.5493 -13.5493 -12.9285 -12.9285 -10.8057 -10.8057 -9.1162 -9.1162 -9.0641 -9.0641 -8.9287 -8.9287 -3.4440 -3.4440 -3.0787 -3.0787 -2.9652 -2.9652 -0.7873 -0.7873 -0.0133 -0.0133 -0.0096 -0.0096 0.4173 0.4173 0.9113 0.9113 1.6024 1.6024 2.2759 2.2759 2.8738 2.8738 3.4777 3.4777 3.5886 3.5886 3.8119 3.8119 3.9090 3.9090 4.4157 4.4157 4.5980 4.5980 5.4710 5.4710 10.7704 10.7704 12.0240 12.0240 12.1492 12.1492 12.9340 12.9340 13.6493 13.6493 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 0.2153 ( 4306 PWs) bands (ev): -13.4785 -13.4785 -12.9748 -12.9748 -10.7056 -10.7056 -9.2435 -9.2435 -9.0739 -9.0739 -9.0309 -9.0309 -3.6533 -3.6533 -3.4257 -3.4257 -2.3588 -2.3588 -0.7826 -0.7826 0.0009 0.0009 0.0718 0.0718 0.8142 0.8142 1.3568 1.3568 1.3596 1.3596 2.0276 2.0276 2.8783 2.8783 3.3347 3.3347 3.5477 3.5477 3.6361 3.6361 3.8718 3.8718 4.3417 4.3417 4.7717 4.7717 5.4565 5.4565 11.2672 11.2672 12.2079 12.2079 12.4657 12.4658 12.8333 12.8333 13.0313 13.0313 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 0.4306 ( 4300 PWs) bands (ev): -13.3031 -13.3031 -13.1097 -13.1097 -10.3921 -10.3921 -9.8625 -9.8625 -8.9969 -8.9969 -8.9798 -8.9798 -3.9503 -3.9503 -3.8880 -3.8880 -0.9397 -0.9397 -0.5946 -0.5946 -0.2648 -0.2648 0.1910 0.1910 0.9388 0.9388 1.0748 1.0748 1.6160 1.6160 1.8754 1.8754 2.7812 2.7812 2.8096 2.8096 3.6821 3.6821 3.8044 3.8044 3.8731 3.8731 4.1780 4.1780 5.1351 5.1351 5.3943 5.3943 11.6276 11.6276 11.6413 11.6413 12.1728 12.1728 12.2144 12.2144 12.7056 12.7056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2237-0.0000 ( 4305 PWs) bands (ev): -13.4756 -13.4755 -12.9366 -12.9364 -10.8046 -10.8042 -9.7730 -9.7701 -8.8794 -8.8759 -8.6410 -8.6330 -3.4897 -3.4881 -2.9722 -2.9705 -2.4053 -2.4032 -0.9117 -0.9032 -0.1880 -0.1862 -0.0938 -0.0915 0.4252 0.4286 1.3610 1.3721 1.5096 1.5179 2.1009 2.1095 2.8364 2.8445 3.2483 3.2540 3.3800 3.3838 3.6352 3.6450 3.7586 3.7706 4.4037 4.4050 4.6444 4.6468 5.3765 5.3801 11.2897 11.2907 11.9741 11.9796 12.5612 12.5631 12.9972 12.9983 13.4834 13.4850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2237 0.2153 ( 4306 PWs) bands (ev): -13.4123 -13.4122 -12.9753 -12.9751 -10.6972 -10.6970 -9.6684 -9.6661 -9.1870 -9.1842 -8.7369 -8.7303 -3.6379 -3.6358 -2.9217 -2.9195 -2.2057 -2.2048 -0.7521 -0.7487 -0.1383 -0.1347 0.1572 0.1592 0.4977 0.5028 1.2198 1.2229 1.6727 1.6797 1.9410 1.9433 2.8138 2.8182 3.0749 3.0798 3.3744 3.3796 3.6124 3.6189 3.7632 3.7714 4.3253 4.3268 4.7702 4.7724 5.3502 5.3527 11.6908 11.6912 12.1281 12.1333 12.4687 12.4706 12.7350 12.7378 12.8447 12.8493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2237 0.4306 ( 4307 PWs) bands (ev): -13.2573 -13.2571 -13.0898 -13.0896 -10.3666 -10.3663 -9.8256 -9.8242 -9.3633 -9.3624 -9.0101 -9.0068 -3.7048 -3.7030 -3.3934 -3.3917 -1.0146 -1.0108 -0.5612 -0.5593 -0.1696 -0.1665 0.1975 0.1980 0.7386 0.7407 1.1526 1.1602 1.3572 1.3613 1.8643 1.8652 2.6886 2.6928 2.8155 2.8219 3.5115 3.5159 3.6170 3.6234 3.8665 3.8729 4.1467 4.1488 5.0482 5.0497 5.2693 5.2697 11.5988 11.6009 12.0501 12.0534 12.2021 12.2056 12.5140 12.5181 12.6797 12.6810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4474-0.0000 ( 4302 PWs) bands (ev): -13.3261 -13.3260 -12.9722 -12.9721 -10.7635 -10.7630 -10.3188 -10.3175 -8.7386 -8.7320 -8.5880 -8.5795 -3.2191 -3.2179 -2.7620 -2.7600 -1.6655 -1.6637 -1.3259 -1.3165 -0.4398 -0.4357 0.0591 0.0606 0.7363 0.7410 1.1745 1.1846 1.6325 1.6346 1.8569 1.8581 2.6617 2.6622 2.8278 2.8343 3.2261 3.2333 3.4077 3.4139 3.6748 3.6831 4.2925 4.2934 4.7582 4.7611 5.1720 5.1756 12.2699 12.2747 12.4202 12.4253 12.7647 12.7748 13.0008 13.0042 13.5336 13.5365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4474 0.2153 ( 4303 PWs) bands (ev): -13.2808 -13.2807 -12.9935 -12.9934 -10.6336 -10.6333 -10.2033 -10.2022 -9.0263 -9.0211 -8.8106 -8.8039 -3.1882 -3.1863 -2.6058 -2.6035 -1.6304 -1.6301 -0.9357 -0.9311 -0.2728 -0.2676 0.0813 0.0853 0.6077 0.6092 0.8632 0.8660 1.6309 1.6324 1.9047 1.9062 2.4249 2.4260 2.8976 2.9020 3.3380 3.3414 3.5368 3.5379 3.6208 3.6218 4.3012 4.3020 4.7766 4.7787 5.1328 5.1355 12.1738 12.1773 12.2086 12.2116 12.4353 12.4367 12.9398 12.9437 13.3901 13.3914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4474 0.4306 ( 4306 PWs) bands (ev): -13.1728 -13.1727 -13.0626 -13.0624 -10.2571 -10.2566 -9.9028 -9.9023 -9.5960 -9.5940 -9.3120 -9.3087 -2.9972 -2.9951 -2.6648 -2.6630 -1.2401 -1.2365 -0.7497 -0.7457 -0.0394 -0.0351 0.2691 0.2722 0.6822 0.6914 0.9388 0.9467 1.3194 1.3271 1.6065 1.6112 2.4169 2.4184 2.7201 2.7232 3.3784 3.3802 3.4232 3.4250 3.8636 3.8669 4.1783 4.1790 4.8696 4.8707 5.0173 5.0181 12.0360 12.0429 12.2674 12.2729 12.5984 12.6002 12.9117 12.9190 13.0289 13.0335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1002-0.0000 ( 4305 PWs) bands (ev): -13.4756 -13.4755 -12.9366 -12.9364 -10.8046 -10.8042 -9.7730 -9.7701 -8.8794 -8.8759 -8.6410 -8.6330 -3.4897 -3.4881 -2.9722 -2.9705 -2.4053 -2.4032 -0.9117 -0.9032 -0.1880 -0.1862 -0.0938 -0.0915 0.4252 0.4286 1.3610 1.3721 1.5096 1.5179 2.1009 2.1095 2.8364 2.8445 3.2483 3.2540 3.3800 3.3838 3.6352 3.6450 3.7586 3.7706 4.4037 4.4050 4.6444 4.6468 5.3765 5.3801 11.2897 11.2907 11.9741 11.9796 12.5612 12.5631 12.9972 12.9983 13.4834 13.4850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1002 0.2153 ( 4306 PWs) bands (ev): -13.4123 -13.4122 -12.9753 -12.9751 -10.6972 -10.6970 -9.6684 -9.6661 -9.1870 -9.1842 -8.7369 -8.7303 -3.6379 -3.6358 -2.9217 -2.9195 -2.2057 -2.2048 -0.7521 -0.7487 -0.1383 -0.1347 0.1572 0.1592 0.4977 0.5028 1.2198 1.2229 1.6727 1.6797 1.9410 1.9433 2.8138 2.8182 3.0749 3.0798 3.3744 3.3796 3.6124 3.6189 3.7632 3.7714 4.3253 4.3268 4.7702 4.7724 5.3502 5.3527 11.6908 11.6912 12.1281 12.1333 12.4687 12.4706 12.7350 12.7378 12.8447 12.8493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1002 0.4306 ( 4307 PWs) bands (ev): -13.2573 -13.2571 -13.0898 -13.0896 -10.3666 -10.3663 -9.8256 -9.8242 -9.3633 -9.3624 -9.0101 -9.0068 -3.7048 -3.7030 -3.3934 -3.3917 -1.0146 -1.0108 -0.5612 -0.5593 -0.1696 -0.1665 0.1975 0.1980 0.7386 0.7407 1.1526 1.1602 1.3572 1.3613 1.8643 1.8652 2.6886 2.6928 2.8155 2.8219 3.5115 3.5159 3.6170 3.6234 3.8665 3.8729 4.1467 4.1488 5.0482 5.0497 5.2693 5.2697 11.5988 11.6009 12.0501 12.0534 12.2021 12.2056 12.5140 12.5181 12.6797 12.6810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3239-0.0000 ( 4293 PWs) bands (ev): -13.3846 -13.3844 -12.9433 -12.9432 -10.5279 -10.5266 -10.4925 -10.4916 -8.7430 -8.7363 -8.5723 -8.5638 -3.4906 -3.4887 -2.4588 -2.4543 -1.9230 -1.9197 -1.2141 -1.2048 -0.6329 -0.6249 0.2727 0.2742 0.8821 0.8883 0.8914 0.9024 1.5074 1.5193 2.0727 2.0862 2.6988 2.7106 2.8380 2.8410 3.1974 3.2074 3.6560 3.6633 3.7439 3.7440 4.2573 4.2603 4.5476 4.5492 5.2757 5.2826 11.9557 11.9586 12.2651 12.2724 12.9338 12.9413 13.1122 13.1140 13.4828 13.4842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3239 0.2153 ( 4303 PWs) bands (ev): -13.3320 -13.3319 -12.9746 -12.9745 -10.3897 -10.3891 -10.3801 -10.3793 -9.0109 -9.0058 -8.8145 -8.8078 -3.4540 -3.4528 -2.1672 -2.1650 -2.0570 -2.0556 -0.7824 -0.7764 -0.4268 -0.4174 0.3853 0.3885 0.4756 0.4789 0.7090 0.7118 1.5062 1.5082 2.1788 2.1848 2.4406 2.4440 2.8670 2.8744 3.3559 3.3627 3.6321 3.6332 3.8002 3.8004 4.3824 4.3846 4.4621 4.4632 5.2321 5.2378 12.0303 12.0317 12.1366 12.1427 12.3440 12.3493 13.1229 13.1238 13.1731 13.1747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3239 0.4306 ( 4299 PWs) bands (ev): -13.2043 -13.2041 -13.0675 -13.0674 -10.0752 -10.0747 -9.9644 -9.9637 -9.5683 -9.5658 -9.3762 -9.3728 -3.1931 -3.1929 -2.6902 -2.6897 -1.2181 -1.2146 -0.3943 -0.3920 -0.1810 -0.1808 0.2283 0.2291 0.3144 0.3257 1.0817 1.0894 1.1838 1.1924 1.9575 1.9613 2.3295 2.3350 2.6391 2.6456 3.4959 3.4988 3.6046 3.6092 3.9487 3.9491 4.2166 4.2170 4.6968 4.6971 5.0400 5.0428 11.9489 11.9570 12.0643 12.0644 12.5617 12.5630 12.8536 12.8625 12.9496 12.9558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5476-0.0000 ( 4308 PWs) bands (ev): -13.2573 -13.2572 -12.9653 -12.9652 -11.0675 -11.0670 -10.1224 -10.1206 -8.7389 -8.7323 -8.6160 -8.6075 -3.3733 -3.3716 -2.1429 -2.1403 -1.4859 -1.4790 -1.3390 -1.3370 -0.8927 -0.8883 -0.0298 -0.0236 0.7202 0.7227 1.1260 1.1381 1.5606 1.5706 2.2900 2.2998 2.3605 2.3613 2.7584 2.7624 3.1148 3.1175 3.5566 3.5654 3.7316 3.7371 4.1906 4.1923 4.7693 4.7713 5.0163 5.0221 12.3844 12.3959 12.4921 12.4974 12.8937 12.8993 13.0136 13.0172 13.8083 13.8098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5476 0.2153 ( 4301 PWs) bands (ev): -13.2203 -13.2202 -12.9834 -12.9833 -10.9103 -10.9101 -10.0227 -10.0214 -9.0685 -9.0634 -8.8154 -8.8086 -3.1094 -3.1084 -2.2602 -2.2570 -1.5028 -1.4995 -0.9294 -0.9256 -0.4943 -0.4863 -0.4258 -0.4238 0.7997 0.8049 1.2065 1.2100 1.2954 1.2993 2.1443 2.1454 2.3094 2.3110 2.7785 2.7804 3.3345 3.3361 3.5332 3.5376 3.7867 3.7880 4.2330 4.2342 4.6910 4.6934 4.9622 4.9677 12.0519 12.0604 12.2802 12.2828 12.5351 12.5376 13.1546 13.1556 13.6006 13.6028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5476 0.4306 ( 4300 PWs) bands (ev): -13.1320 -13.1319 -13.0412 -13.0410 -10.4581 -10.4574 -9.8271 -9.8253 -9.6674 -9.6663 -9.2640 -9.2607 -2.6248 -2.6236 -2.2827 -2.2811 -1.6027 -1.6012 -1.2091 -1.2082 -0.0269 -0.0245 0.4181 0.4265 0.7433 0.7491 1.0538 1.0553 1.1906 1.1982 1.7956 1.8040 2.2299 2.2335 2.6287 2.6317 3.4570 3.4576 3.5126 3.5144 3.9892 3.9903 4.2402 4.2420 4.5752 4.5766 4.7680 4.7720 12.1522 12.1547 12.3112 12.3192 12.5910 12.5934 13.0245 13.0278 13.1654 13.1719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3472 0.0000 ( 4291 PWs) bands (ev): -13.2958 -13.2958 -12.9550 -12.9547 -11.2268 -11.2266 -9.6363 -9.6330 -8.9008 -8.8973 -8.6577 -8.6496 -3.4361 -3.4345 -2.5654 -2.5617 -1.7732 -1.7688 -1.0748 -1.0652 -0.4963 -0.4928 -0.3501 -0.3473 0.6091 0.6104 0.9451 0.9570 1.9576 1.9655 2.4108 2.4191 2.4645 2.4656 2.7708 2.7798 3.1615 3.1706 3.6108 3.6266 3.6799 3.6961 4.4378 4.4399 4.7876 4.7911 5.1474 5.1500 11.8240 11.8302 12.1447 12.1475 12.6743 12.6796 13.0062 13.0148 13.5803 13.5824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3472 0.2153 ( 4297 PWs) bands (ev): -13.2519 -13.2518 -12.9764 -12.9761 -11.0847 -11.0846 -9.5676 -9.5649 -9.2400 -9.2368 -8.7504 -8.7437 -3.1896 -3.1871 -2.7109 -2.7077 -1.9103 -1.9072 -0.9469 -0.9428 -0.4785 -0.4748 0.0799 0.0867 0.6627 0.6658 1.2047 1.2111 1.6995 1.7019 2.2141 2.2167 2.4319 2.4337 2.8294 2.8351 3.1931 3.1990 3.5942 3.6042 3.6897 3.7017 4.3453 4.3477 4.8281 4.8303 5.0765 5.0774 11.9284 11.9344 12.3209 12.3254 12.5597 12.5620 12.7484 12.7519 13.1508 13.1528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3472 0.4306 ( 4304 PWs) bands (ev): -13.1484 -13.1482 -13.0433 -13.0430 -10.6619 -10.6614 -10.0059 -10.0046 -9.2911 -9.2900 -8.9956 -8.9923 -3.1513 -3.1480 -2.9060 -2.9027 -1.4587 -1.4553 -1.0459 -1.0435 -0.0804 -0.0764 0.6661 0.6703 0.9415 0.9449 1.1356 1.1361 1.3804 1.3815 1.5587 1.5681 2.5700 2.5714 2.8200 2.8227 3.3730 3.3749 3.4618 3.4636 3.8564 3.8608 4.1309 4.1321 4.8961 4.8981 4.9742 4.9761 11.7167 11.7185 12.0931 12.0949 12.5220 12.5269 12.7747 12.7805 13.0305 13.0333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1235-0.0000 ( 4310 PWs) bands (ev): -13.4341 -13.4341 -12.9345 -12.9341 -11.0789 -11.0787 -9.0937 -9.0926 -9.0735 -9.0711 -8.9048 -8.9004 -3.4270 -3.4255 -2.9871 -2.9839 -2.4189 -2.4154 -0.8921 -0.8880 -0.2275 -0.2254 0.1607 0.1620 0.2612 0.2614 0.7278 0.7290 1.8483 1.8485 2.4807 2.4819 2.7750 2.7761 2.9953 2.9962 3.3815 3.3824 3.7471 3.7474 3.7994 3.7998 4.4279 4.4285 4.8040 4.8048 5.3348 5.3350 11.3537 11.3544 11.5532 11.5599 12.5567 12.5572 13.0441 13.0457 13.5055 13.5064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1235 0.2153 ( 4298 PWs) bands (ev): -13.3737 -13.3736 -12.9694 -12.9690 -10.9580 -10.9579 -9.3188 -9.3184 -9.0587 -9.0580 -8.9800 -8.9782 -3.3445 -3.3427 -3.2387 -3.2363 -2.2637 -2.2612 -0.8960 -0.8935 -0.1921 -0.1894 0.3309 0.3313 0.5911 0.5914 1.1651 1.1666 1.6173 1.6174 2.2186 2.2196 2.8418 2.8439 2.9147 2.9150 3.3866 3.3888 3.6236 3.6249 3.7671 3.7675 4.2631 4.2634 4.9444 4.9446 5.2832 5.2834 11.7839 11.7840 11.8015 11.8083 12.7232 12.7250 12.9166 12.9186 13.0050 13.0050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1235 0.4306 ( 4322 PWs) bands (ev): -13.2277 -13.2275 -13.0732 -13.0729 -10.5890 -10.5888 -9.9889 -9.9885 -8.9921 -8.9915 -8.9649 -8.9642 -3.6127 -3.6112 -3.5996 -3.5980 -1.1844 -1.1814 -0.8214 -0.8213 -0.1710 -0.1671 0.4464 0.4473 1.1549 1.1550 1.2086 1.2087 1.3669 1.3679 1.6250 1.6255 2.8480 2.8492 2.8954 2.8984 3.5410 3.5422 3.6874 3.6885 3.7188 3.7191 4.0045 4.0049 5.1371 5.1371 5.2394 5.2398 11.6048 11.6056 11.6874 11.6888 12.4637 12.4721 12.6022 12.6074 12.8476 12.8482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2004-0.0000 ( 4302 PWs) bands (ev): -13.3261 -13.3260 -12.9722 -12.9721 -10.7635 -10.7630 -10.3188 -10.3175 -8.7386 -8.7320 -8.5880 -8.5795 -3.2191 -3.2179 -2.7620 -2.7600 -1.6655 -1.6637 -1.3259 -1.3165 -0.4398 -0.4357 0.0591 0.0606 0.7363 0.7410 1.1745 1.1846 1.6325 1.6346 1.8569 1.8581 2.6617 2.6622 2.8278 2.8343 3.2261 3.2333 3.4077 3.4139 3.6748 3.6831 4.2925 4.2934 4.7582 4.7611 5.1720 5.1756 12.2699 12.2747 12.4202 12.4253 12.7647 12.7748 13.0008 13.0042 13.5336 13.5365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2004 0.2153 ( 4303 PWs) bands (ev): -13.2808 -13.2807 -12.9935 -12.9934 -10.6336 -10.6333 -10.2033 -10.2022 -9.0263 -9.0211 -8.8106 -8.8039 -3.1882 -3.1863 -2.6058 -2.6035 -1.6304 -1.6301 -0.9357 -0.9311 -0.2728 -0.2676 0.0813 0.0853 0.6077 0.6092 0.8632 0.8660 1.6309 1.6324 1.9047 1.9062 2.4249 2.4260 2.8976 2.9020 3.3380 3.3414 3.5368 3.5379 3.6208 3.6218 4.3012 4.3020 4.7766 4.7787 5.1328 5.1355 12.1738 12.1773 12.2086 12.2116 12.4353 12.4367 12.9398 12.9437 13.3901 13.3915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2004 0.4306 ( 4306 PWs) bands (ev): -13.1728 -13.1727 -13.0626 -13.0624 -10.2571 -10.2566 -9.9028 -9.9023 -9.5960 -9.5940 -9.3120 -9.3087 -2.9972 -2.9951 -2.6648 -2.6630 -1.2401 -1.2365 -0.7497 -0.7457 -0.0394 -0.0351 0.2691 0.2722 0.6822 0.6914 0.9388 0.9467 1.3194 1.3271 1.6065 1.6112 2.4169 2.4184 2.7201 2.7232 3.3784 3.3802 3.4232 3.4250 3.8636 3.8669 4.1783 4.1790 4.8696 4.8707 5.0173 5.0181 12.0360 12.0429 12.2674 12.2729 12.5984 12.6002 12.9117 12.9190 13.0289 13.0335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4241-0.0000 ( 4308 PWs) bands (ev): -13.2573 -13.2572 -12.9653 -12.9652 -11.0675 -11.0670 -10.1224 -10.1206 -8.7389 -8.7323 -8.6160 -8.6075 -3.3733 -3.3716 -2.1429 -2.1403 -1.4859 -1.4790 -1.3390 -1.3370 -0.8927 -0.8883 -0.0298 -0.0236 0.7202 0.7227 1.1260 1.1381 1.5606 1.5706 2.2900 2.2998 2.3605 2.3613 2.7584 2.7624 3.1148 3.1175 3.5566 3.5654 3.7316 3.7371 4.1906 4.1923 4.7693 4.7713 5.0163 5.0221 12.3844 12.3959 12.4921 12.4974 12.8937 12.8993 13.0136 13.0172 13.8083 13.8098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4241 0.2153 ( 4301 PWs) bands (ev): -13.2203 -13.2202 -12.9834 -12.9833 -10.9103 -10.9101 -10.0227 -10.0214 -9.0685 -9.0634 -8.8154 -8.8086 -3.1094 -3.1084 -2.2602 -2.2570 -1.5028 -1.4995 -0.9294 -0.9256 -0.4943 -0.4863 -0.4258 -0.4238 0.7997 0.8049 1.2065 1.2100 1.2954 1.2993 2.1443 2.1454 2.3094 2.3110 2.7785 2.7804 3.3345 3.3361 3.5332 3.5376 3.7867 3.7880 4.2330 4.2342 4.6910 4.6934 4.9622 4.9677 12.0519 12.0604 12.2802 12.2828 12.5351 12.5376 13.1545 13.1556 13.6007 13.6028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4241 0.4306 ( 4300 PWs) bands (ev): -13.1320 -13.1319 -13.0412 -13.0410 -10.4581 -10.4574 -9.8271 -9.8253 -9.6674 -9.6663 -9.2640 -9.2607 -2.6248 -2.6236 -2.2827 -2.2811 -1.6027 -1.6012 -1.2091 -1.2082 -0.0269 -0.0245 0.4181 0.4265 0.7433 0.7491 1.0538 1.0553 1.1906 1.1982 1.7956 1.8040 2.2299 2.2335 2.6287 2.6317 3.4570 3.4576 3.5126 3.5144 3.9892 3.9903 4.2402 4.2420 4.5752 4.5766 4.7680 4.7720 12.1522 12.1547 12.3112 12.3192 12.5910 12.5934 13.0245 13.0278 13.1654 13.1719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6478-0.0000 ( 4276 PWs) bands (ev): -13.1640 -13.1639 -12.9516 -12.9515 -11.5008 -11.5006 -9.5567 -9.5531 -8.9206 -8.9171 -8.6728 -8.6645 -3.5124 -3.5115 -1.8590 -1.8548 -1.1512 -1.1504 -1.0877 -1.0799 -1.0102 -1.0039 -0.8398 -0.8368 0.5158 0.5282 0.9645 0.9679 2.0590 2.0599 2.3188 2.3291 2.5769 2.5869 2.8082 2.8210 2.8711 2.8829 3.5412 3.5482 3.6166 3.6213 4.5962 4.5993 4.6595 4.6646 5.0197 5.0234 12.1764 12.1769 12.2796 12.2802 12.7673 12.7761 13.1425 13.1504 13.5620 13.5636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6478 0.2153 ( 4311 PWs) bands (ev): -13.1380 -13.1379 -12.9658 -12.9658 -11.3301 -11.3301 -9.4812 -9.4784 -9.3082 -9.3056 -8.7623 -8.7556 -3.0314 -3.0312 -2.3289 -2.3249 -1.5521 -1.5515 -1.2188 -1.2186 -0.6546 -0.6517 -0.2468 -0.2377 0.8090 0.8154 1.0615 1.0654 2.0314 2.0326 2.0829 2.0844 2.5582 2.5591 2.5749 2.5780 3.0652 3.0725 3.4889 3.4921 3.7524 3.7554 4.5459 4.5482 4.6092 4.6136 4.8891 4.8917 12.1138 12.1185 12.2030 12.2043 12.6888 12.6987 12.8098 12.8099 13.8235 13.8242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6478 0.4306 ( 4313 PWs) bands (ev): -13.0754 -13.0753 -13.0093 -13.0093 -10.8378 -10.8373 -10.0979 -10.0965 -9.2718 -9.2713 -8.9955 -8.9924 -2.5398 -2.5383 -2.2276 -2.2274 -2.1437 -2.1427 -1.5207 -1.5205 0.0444 0.0447 0.6226 0.6285 0.9300 0.9305 1.0711 1.0750 1.4962 1.5005 1.9437 1.9536 2.2926 2.2944 2.6184 2.6191 3.3586 3.3622 3.4392 3.4409 4.0027 4.0068 4.3668 4.3701 4.5211 4.5225 4.6541 4.6542 11.8091 11.8105 12.2893 12.2916 12.3999 12.4057 12.8258 12.8342 13.1494 13.1516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2470-0.0000 ( 4262 PWs) bands (ev): -13.1917 -13.1916 -12.9440 -12.9437 -11.5427 -11.5426 -9.0747 -9.0742 -9.0252 -9.0216 -8.9300 -8.9252 -3.5611 -3.5602 -1.9904 -1.9849 -1.8546 -1.8502 -1.0242 -1.0167 -0.6043 -0.5979 -0.2786 -0.2767 0.1430 0.1450 0.8427 0.8427 2.1555 2.1557 2.3653 2.3680 2.6308 2.6346 2.7969 2.7994 3.0114 3.0145 3.5155 3.5163 3.6599 3.6604 4.5085 4.5087 4.9253 4.9264 5.1435 5.1437 11.7759 11.7815 12.3356 12.3370 12.3891 12.3901 13.2319 13.2325 13.2758 13.2760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2470 0.2153 ( 4309 PWs) bands (ev): -13.1602 -13.1601 -12.9604 -12.9601 -11.3801 -11.3801 -9.3858 -9.3857 -9.0488 -9.0485 -8.9545 -8.9535 -3.0970 -3.0961 -2.3891 -2.3861 -2.2246 -2.2221 -1.0706 -1.0674 -0.4756 -0.4729 0.2888 0.2892 0.5589 0.5593 0.9558 0.9569 2.1779 2.1795 2.2601 2.2602 2.4930 2.4939 2.6198 2.6230 2.9964 2.9977 3.4987 3.4995 3.7128 3.7130 4.4297 4.4299 4.9175 4.9180 5.0002 5.0003 11.9359 11.9427 12.4071 12.4118 12.4362 12.4363 13.1349 13.1378 13.3308 13.3323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2470 0.4306 ( 4316 PWs) bands (ev): -13.0863 -13.0861 -13.0102 -13.0100 -10.9039 -10.9037 -10.1747 -10.1744 -8.9953 -8.9950 -8.9598 -8.9595 -2.9424 -2.9412 -2.8705 -2.8690 -1.8031 -1.8021 -1.2545 -1.2540 0.0352 0.0375 0.8403 0.8428 0.8813 0.8821 1.1018 1.1043 1.5811 1.5818 1.7880 1.7887 2.6160 2.6168 2.6969 2.6994 3.2340 3.2345 3.4305 3.4311 3.8718 3.8724 4.1727 4.1735 4.8654 4.8660 4.8774 4.8779 11.7265 11.7272 11.8702 11.8719 12.5523 12.5570 12.6427 12.6464 13.2551 13.2554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0233-0.0000 ( 4291 PWs) bands (ev): -13.2958 -13.2958 -12.9550 -12.9547 -11.2268 -11.2266 -9.6363 -9.6330 -8.9008 -8.8973 -8.6577 -8.6496 -3.4361 -3.4345 -2.5654 -2.5617 -1.7732 -1.7688 -1.0748 -1.0652 -0.4963 -0.4928 -0.3501 -0.3473 0.6091 0.6104 0.9451 0.9570 1.9576 1.9655 2.4108 2.4191 2.4645 2.4656 2.7708 2.7798 3.1615 3.1706 3.6108 3.6266 3.6799 3.6961 4.4378 4.4399 4.7876 4.7911 5.1474 5.1500 11.8240 11.8302 12.1447 12.1475 12.6743 12.6796 13.0062 13.0148 13.5803 13.5824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0233 0.2153 ( 4297 PWs) bands (ev): -13.2519 -13.2518 -12.9764 -12.9761 -11.0847 -11.0846 -9.5676 -9.5649 -9.2400 -9.2368 -8.7504 -8.7437 -3.1896 -3.1871 -2.7109 -2.7077 -1.9103 -1.9072 -0.9469 -0.9428 -0.4785 -0.4748 0.0799 0.0867 0.6627 0.6658 1.2047 1.2111 1.6995 1.7019 2.2141 2.2167 2.4319 2.4337 2.8294 2.8351 3.1931 3.1990 3.5942 3.6042 3.6897 3.7017 4.3453 4.3477 4.8281 4.8303 5.0765 5.0774 11.9284 11.9344 12.3209 12.3254 12.5597 12.5620 12.7484 12.7519 13.1508 13.1528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0233 0.4306 ( 4304 PWs) bands (ev): -13.1484 -13.1482 -13.0433 -13.0430 -10.6619 -10.6614 -10.0059 -10.0046 -9.2911 -9.2900 -8.9956 -8.9923 -3.1513 -3.1480 -2.9060 -2.9027 -1.4587 -1.4553 -1.0459 -1.0435 -0.0804 -0.0764 0.6661 0.6703 0.9415 0.9449 1.1356 1.1361 1.3804 1.3815 1.5587 1.5681 2.5700 2.5714 2.8200 2.8227 3.3730 3.3749 3.4618 3.4636 3.8564 3.8608 4.1309 4.1321 4.8961 4.8981 4.9742 4.9761 11.7167 11.7185 12.0931 12.0949 12.5220 12.5269 12.7747 12.7805 13.0306 13.0332 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 6.9944 ev ! total energy = -193.22876957 Ry Harris-Foulkes estimate = -193.22876957 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -60.19535687 Ry hartree contribution = 57.75602441 Ry xc contribution = -64.13914390 Ry ewald contribution = -126.65029322 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file Si2N2O.save init_run : 9.42s CPU 21.40s WALL ( 1 calls) electrons : 203.11s CPU 207.93s WALL ( 1 calls) Called by init_run: wfcinit : 6.77s CPU 7.81s WALL ( 1 calls) potinit : 0.39s CPU 1.98s WALL ( 1 calls) Called by electrons: c_bands : 174.11s CPU 176.81s WALL ( 15 calls) sum_band : 23.45s CPU 24.05s WALL ( 15 calls) v_of_rho : 0.24s CPU 1.15s WALL ( 16 calls) v_h : 0.01s CPU 0.02s WALL ( 16 calls) v_xc : 0.23s CPU 0.84s WALL ( 16 calls) newd : 5.00s CPU 5.23s WALL ( 16 calls) mix_rho : 0.50s CPU 1.29s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.54s WALL ( 1209 calls) cegterg : 166.82s CPU 169.32s WALL ( 585 calls) Called by sum_band: sum_band:bec : 3.34s CPU 3.50s WALL ( 585 calls) addusdens : 1.47s CPU 1.47s WALL ( 15 calls) Called by *egterg: h_psi : 85.90s CPU 88.20s WALL ( 2422 calls) s_psi : 13.71s CPU 13.87s WALL ( 2422 calls) g_psi : 0.13s CPU 0.16s WALL ( 1798 calls) cdiaghg : 44.65s CPU 45.52s WALL ( 2383 calls) cegterg:over : 12.33s CPU 11.85s WALL ( 1798 calls) cegterg:upda : 2.11s CPU 2.77s WALL ( 1798 calls) cegterg:last : 1.08s CPU 1.29s WALL ( 599 calls) Called by h_psi: h_psi:vloc : 58.54s CPU 59.78s WALL ( 2422 calls) h_psi:vnl : 27.24s CPU 28.20s WALL ( 2422 calls) add_vuspsi : 10.27s CPU 10.96s WALL ( 2422 calls) General routines calbec : 22.93s CPU 23.08s WALL ( 3007 calls) fft : 0.86s CPU 2.17s WALL ( 480 calls) ffts : 0.05s CPU 0.08s WALL ( 124 calls) fftw : 64.58s CPU 65.68s WALL ( 441544 calls) interpolate : 0.25s CPU 0.29s WALL ( 124 calls) Parallel routines fft_scatter : 42.06s CPU 41.57s WALL ( 442148 calls) PWSCF : 3m40.22s CPU 4m22.53s WALL This run was terminated on: 6:57:35 24Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=